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Chemical Structure| 2868-37-3
Chemical Structure| 2868-37-3

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CAS No.: 2868-37-3

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Product Details of [ 2868-37-3 ]

CAS No. :2868-37-3
Formula : C5H8O2
M.W : 100.12
MDL No. :MFCD00001280
InChI Key :PKAHQJNJPDVTDP-UHFFFAOYSA-N
Pubchem ID :76122

Safety of [ 2868-37-3 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H302-H311-H319
Precautionary Statements:P210-P270-P280-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P370+P378
Class:3(6.1)
UN#:1992
Packing Group:Ⅱ

Calculated chemistry of [ 2868-37-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 0
Fraction Csp3 0.8
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 25.32
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

26.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.78
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.57
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.51
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.5
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.89
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.85

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-0.69
Solubility 20.5 mg/ml ; 0.205 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-0.69
Solubility 20.2 mg/ml ; 0.202 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.48
Solubility 33.4 mg/ml ; 0.333 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.51 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.0

Application In Synthesis [ 2868-37-3 ]

* 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 [ 2868-37-3 ]

[ 2868-37-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 666746-27-6 ]
  • [ 2868-37-3 ]
  • [ 666746-40-3 ]
YieldReaction ConditionsOperation in experiment
Step 1; Preparation of t-butyl 4-cyclopropylcarbonyl-2-methylcarbanilate. Under nitrogen atmosphere, to 48 ml of a t-butyl methyl ether solution containing 3.6 g of t-butyl 4-iodo-2-methylcarbanilate was added dropwise 15.1 ml of n-butyl lithium (1.6M) at -30C under stirring, and after completion of the dropwise addition, the mixture was raised to 0C and stirred for further 10 minutes. Then, this reaction mixture was cooled to -78C, 2.7 g of methylcyclopropanecarboxylate was added to the mixture, and stirring was continued at the same temperature for 4 hours, and then, at 0C for 2 hours. After completion of the reaction, 100 ml of a saturated aqueous ammonium chloride solution was added to the reaction mixture, the resulting mixture was extracted with diethyl ether (100 mlx2), the organic layer was dehydrated by saturated brine and then dried over anhydrous magnesium sulfate in this order, and the solvent was removed under reduced pressure. The residual solid was purified by silica gel column chromatography eluting with ethyl acetate-hexane (1:5) to obtain 0.93 g of the objective material as white crystals.1H NMR (CDCl3, Me4Si, 300MHz) δ 8.10 (d, J=8.7Hz, 1 H), 7.89 (dd, J=8.7, 2.1 Hz, 1H), 7.82 (d, J=1.5Hz, 1 H), 6.50 (s, 1 H), 2.6-2.7 (m, 1 H), 2.30 (s, 3H), 1.54 (s, 9H), 1.15-1.25 (m, 2H), 0.9-1.05 (m, 2H).
  • 2
  • [ 2868-37-3 ]
  • [ 15910-91-5 ]
YieldReaction ConditionsOperation in experiment
1.35 g Example B4 A solution of methylcyclopropyl carboxylic acid (1.24 g, 12.39 mmol) and HOBt (2.466 g, 16.10 mmol) were in MeCN (31 mL) was treated portion-wise with EDC (3.09 g, 16.10 mmol), stirred at RT for 2 h, treated with NH4OH (?15M, 2.4 mL, -36 mmol) and stirred at RT overnight. The mixture was treated with 50% satd. brine, then solid NaHCO3 until saturated and extracted with EtOAc (3*). The combined organics were dried over Na2SO4 and concentrated to dryness to afford 1-methylcyclopropanecarboxamide (1.35 g, 110%) which was used without further purification. 1H NMR (400 MHz, DMSO-d6): delta 7.01 (br s, 1H), 6.81 (br s, 1H), 1.20 (s, 3H), 0.92-0.88 (m, 2H), 0.47-0.43 (m, 2H).
 

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