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    [ CAS No. 3718-88-5 ] {[proInfo.proName]}
    
                
                
                 ,{[proInfo.pro_purity]}
            
    
            
            
    
            
    
                
    
                    
    
                        
    
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                                Chemical Structure| 3718-88-5
                                
                                    
    
                                        Chemical Structure| 3718-88-5
                                    
    
                                    
                                Structure of 3718-88-5
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    Quality Control of [ 3718-88-5 ]
    
                    
    
                        
    
                            
                        
    
                        
     
                        
                        
    
                            
    Related  Doc. of [ 3718-88-5 ]
    
                            
                        
    
                    
    
                
    
                
            
    
            
    
        
    
        
        
    
            
    
                
                
    
                    
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    Product Details of [ 3718-88-5 ]
    
                    
    
                        
                            
                            
                            
                            
                        
                        
    
                            CAS No. :3718-88-5
                            MDL No. :MFCD00012857
                        
    
                        
    
                            Formula :
                            
                            
                                C7H9ClIN
                            
                            Boiling Point :
                            -
                        
    
                        
    
                            Linear Structure Formula :-
                            InChI Key :PYFDZOCGFHIRST-UHFFFAOYSA-N
                        
    
                        
    
                            M.W :
                            
                                
                                    269.51  
                                
                            
                            Pubchem ID :2723861
                        
    
                        
    
                            Synonyms :
                            
                                
    
                                    
                                
    
                                		
                            
                            
                        
    
                        
                        
                    
    
                
    
                
                
                
    
                    
    Calculated chemistry of [ 3718-88-5 ]      Expand+
    
                    
                    
    
                        
    
                            
    Physicochemical Properties
    
                            
                            
     
                                 
                                
                                    
    
                                        Num. heavy atoms :
                                        10
                                    
     
                                    
    
                                        Num. arom. heavy atoms :
                                        6
                                    
     
                                    
    
                                        Fraction Csp3 :
                                        0.14
                                    
     
                                    
    
                                        Num. rotatable bonds :
                                        1
                                    
    
                                    
    
                                        Num. H-bond acceptors :
                                        1.0
                                    
    
                                    
    
                                        Num. H-bond donors :
                                        1.0
                                    
    
                                    
    
                                        Molar Refractivity :
                                        53.8
                                    
    
                                    
    
                                        TPSA :
                                        26.02 ?2
                                    
    
                                    
                            
    
                        
    
                        
    
                            
    Pharmacokinetics
    
                            
     
                                
                                
                                    
    
                                        GI absorption :
                                        High
                                    
     
                                    
    
                                        BBB permeant :
                                        Yes
                                    
     
                                    
    
                                        P-gp substrate :
                                        No
                                    
    
                                    
    
                                        CYP1A2 inhibitor :
                                        No
                                    
    
                                    
    
                                        CYP2C19 inhibitor :
                                        No
                                    
    
                                    
    
                                        CYP2C9 inhibitor :
                                        No
                                    
    
                                    
    
                                        CYP2D6 inhibitor :
                                        No
                                    
    
                                    
    
                                        CYP3A4 inhibitor :
                                        No
                                    
    
                                    
    
                                        Log Kp (skin permeation) :
                                        -5.75 cm/s
                                    
    
                                    
                            
    
                        
    
                    
    
                    
    
                        
    
                            
    Lipophilicity
    
                            
     
                                
                                
                                    
    
                                        Log Po/w (iLOGP) :
                                        0.0
                                    
     
                                    
    
                                        Log Po/w (XLOGP3) :
                                        3.09
                                    
     
                                    
    
                                        Log Po/w (WLOGP) :
                                        2.4
                                    
    
                                    
    
                                        Log Po/w (MLOGP) :
                                        2.76
                                    
    
                                    
    
                                        Log Po/w (SILICOS-IT) :
                                        2.42
                                    
    
                                    
    
                                        Consensus Log Po/w :
                                        2.13
                                    
    
                                    
                            
    
                        
    
                        
    
                            
    Druglikeness
    
                            
     
                                
                                
                                    
    
                                        Lipinski :
                                        0.0
                                    
     
                                    
    
                                        Ghose :
                                        None
                                    
     
                                    
    
                                        Veber :
                                        0.0
                                    
    
                                    
    
                                        Egan :
                                        0.0
                                    
    
                                    
    
                                        Muegge :
                                        1.0
                                    
    
                                    
    
                                        Bioavailability Score :
                                        0.55
                                    
    
                                    
                            
    
                        
    
                    
    
                    
    
                        
    
                            
    Water Solubility
    
                            
     
                                 
                                
                                    
    
                                        Log S (ESOL) :
                                        -3.84
                                    
     
                                    
    
                                        Solubility :
                                        0.0393 mg/ml ; 0.000146 mol/l
                                    
     
                                    
    Class :
                                        Soluble
                                    
     
                                    
    
                                        Log S (Ali) :
                                        -3.3
                                    
     
                                    
    
                                        Solubility :
                                        0.134 mg/ml ; 0.000496 mol/l
                                    
    
                                    
    Class :
                                        Soluble
                                    
    
                                    
    
                                        Log S (SILICOS-IT) :
                                        -3.4
                                    
    
                                    
    
                                        Solubility :
                                        0.107 mg/ml ; 0.000398 mol/l
                                    
    
                                    
    
                                        Class :
                                        Soluble
                                    
    
                                    
                            
    
                        
    
                        
    
                            
    Medicinal Chemistry
    
                            
     
                                
                                
                                    
    
                                        PAINS :
                                        0.0 alert
                                    
     
                                    
    
                                        Brenk :
                                        1.0 alert
                                    
    
                                    
    
                                        Leadlikeness :
                                        0.0
                                    
    
                                    
    
                                        Synthetic accessibility :
                                        1.56
                                    
    
                                    
                            
    
                        
    
                    
    
                
    
                
                
                
    
                    
    Safety of [ 3718-88-5 ]
    
                    
    
                        
                            
                            
                            
                            
                         
                        
    
                            Signal Word:Warning
                            Class:N/A
                        
    
                        
    
                            Precautionary Statements:P261-P305+P351+P338
                            UN#:N/A
                        
    
                        
    
                            Hazard Statements:H302-H315-H319-H335
                            Packing Group:N/A
                        
    
                        
                            
    
                                GHS Pictogram:
                                
                                    
                                        
                                    
                                    
                                    
                            
    
                        
                    
    
                
    
                
                                
                
                
                
    
                    
    Application In Synthesis of [ 3718-88-5 ]
    
                    
    * All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
    
                    
      
                        
                        
                            
    • Downstream synthetic route of [ 3718-88-5 ]
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    [ 3718-88-5 ] Synthesis Path-Downstream   1~2
    
                        
                        
                            
    
                                
                                    
      
                                        
    • 1
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    • 
                                                
                                                
                                                [ 60076-09-7 ]
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    • 
                                                
                                                
                                                [ 3718-88-5 ]
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    • 2
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    • 
                                                
                                                
                                                [ 24424-99-5 ]
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                                                [ 3718-88-5 ]
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    • 
                                                
                                                
                                                [ 263351-43-5 ]
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                                                YieldReaction ConditionsOperation in experiment
                                            
    
                                            
                                        
                                            
                                                
    
                                                    
                                                    100%
                                                    
                                                    
                                                    With triethylamine; In dichloromethane; at 20℃; for 1.5h;
                                                    
                                                    
                                                    A suspension of 3-iodobenzylamine hydrochloride (4.95 g, 18.4 mrnol) in dichloromethane (100 mL) was treated with trieihylamine (3.1 mL, 22 mmol) and di-tert-butyl dicarbonate (4.40 g, 20 mmol) artid the resulting solution stirred at room temperature for 1.5 hours. The reaction fixture was then washed with 2M hydrochloric acid (30 mL), water (30 mL), cried over sodium sulfate and concentrated in vacuo to afford the title compound as a colourless solid in quantitative yield, 6.43 g. HNMR (400MHz, CDCI3) 8 : 1.46 (9H, s), 4.21-4. SO (2H, m), 4. 79-4. 89 (1 H, bs), 7.06 (1H, dd), 7.25 (1H, d), 7.60 (1H, d), 7.63 (1H, s); LRMS ESl m/z 332 [M-H]-
                                                    
                                                
    
                                            
                                                
    
                                                    
                                                    
                                                    
                                                    
                                                    With triethylamine; In dichloromethane; at 20℃; for 1.5h;
                                                    
                                                    
                                                    A suspension of 3-iodobenzylamine hydrochloride (4.95g, 18.4 mmol) in dichloromethane (100 ml) was treated with triethylamine (3.1 ml, 22 mmol) and di-t-butyl dicarbonate (4.40g, 20 mmol) and the resulting solution left to stir at room temperature under a nitrogen atmosphere for 1.5 hours. The reaction mixture was washed with 2M hydrochloric acid (30 ml), water (30 ml), dried (sodium sulfate), and the solvent removed in vacuo to give the title compound as a colourless solid (6.43g). 1HNMR (400 MHz, CDCl3) delta: 1.46 (s, 9H), 4.21-4.30 (m, 2H), 4.79-4.89 (bs, 1H), 7.06 (dd, 1H), 7.25 (d, 1H), 7.60 (d, 1H), 7.63 (s, 1H) ppm. MS (electrospray) m/z 332 [M-H]-, 356 [M+Na]+
                                                    
                                                
    
                                            
                                                
    
                                                    
                                                    
                                                    
                                                    
                                                    With triethylamine; In dichloromethane; at 20℃; for 1.5h;
                                                    
                                                    
                                                    A suspension of 3-iodobenzylamine hydrochloride (4.95 g, 18.4 mmol) in dichloromethane (100 ml) was treated with triethylamine (3.1 ml, 22 mmol) and di-t-butyl dicarbonate (4.40 g, 20 mmol) and the resulting solution left to stir at room temperature under a nitrogen atmosphere for 1.5 hours. The reaction mixture was washed with 2M hydrochloric acid (30 ml), water (30 ml), dried (sodium sulfate), and the solvent removed in vacuo to give the title compound as a colourless solid (6.43 g). 1HNMR (400 MHz, CDCl3) delta: 1.46 (s, 9H), 4.21-4.30 (m, 2H), 4.79-4.89 (bs, 1H), 7.06 (dd, 1H), 7.25 (d, 1H), 7.60 (d, 1H), 7.63 (s, 1H) ppm. MS (electrospray) m/z 332 [M-H]-, 356 [M+Na]+
                                                    
                                                
    
                                            
                                            
                                    
    
                                
                                
                                    
    
                                        
                                            
                                            
                                            
                                        
                                        
                                            
                                                
    
                                                    
                                                    
                                                    
                                                    
                                                    With triethylamine; In dichloromethane; at 20℃; for 1h;
                                                    
                                                    
                                                    Example 150: Synthesis of 4-Chloro-6-[3-(3-dimethylamino-propylamino)- benzylamino]-2//-phthalazin-l-one hydroformate; (3-Iodo-benzyl)-carbamic acid tert-butyl ester; A mixture of 3-iodobenzylamine hydrochloride (3g, 11.131 mmol), CH2Cl2(6OmL) and triethylamine (3.ImL, 22.263 mmol) was stirred at room temperature. Boc- anhydride (2.6Og, 11.913 mmol) was added and the reaction stirred at room temperature for Ih. The reaction was poured onto water, extracted with CH2Cl2 and dried (Na2SO4). Preparatory HPLC afforded (3-iodo-benzyl)-carbamic acid tert-butyl ester (3.494g) as a white solid, m/z (M+l) 333.84.
                                                    
                                                
    
                                            
                                                
    
                                                    
                                                    
                                                    
                                                    
                                                    With triethylamine; In dichloromethane; at 20℃; for 1.5h;
                                                    
                                                    
                                                    A suspension of 3-iodobenzylamine hydrochloride (4.95g, 18.4mmol) in dichloromethane (100ml) was treated with triethylamine (3.1ml, 22mmol) and di-t-butyl dicarbonate (4.40g, 20mmol) and the resulting solution left to stir at room temperature under a nitrogen atmosphere for 1.5 hours. The reaction mixture was washed with 2M hydrochloric acid (30ml), water (30ml), dried (sodium sulfate), and the solvent removed in vacua to give the title compound as a colourless solid (6.43g).1HNMR (400MHz, CDCI3) 5 :7.63 (s, 1H), 7.60 (d, 1H), 7.25 (d, 1H), 7.06 (dd, 1H), 4.79-4.89 (bs, 1H), 4.21-4.30 (m, 2H), 1.46 (s, 9H) ppm.MS (electrospray) m/z 332 [M-H]', 356 [M+Na]"1"
                                                    
                                                
    
                                            
                                            
                                    
    
                                    
    
                                
                                
                                    
                                
                            
    
                        
                    
    
                
    
                
			    
                
                    
                
                
                
    
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