| Identification | More | [Name]
1,3-Dimethyl-5-pyrazolone | [CAS]
2749-59-9 | [Synonyms]
1,3-dimethyl-2-pyrazolin-5-one
1,3-DIMETHYL-4,5-DIHYDRO-1H-PYRAZOL-5-ONE
1,3-DIMETHYL-5-PYRAZOLONE
1,3-DIMETHYLPYRAZOLONE
2,4-DIHYDRO-2,5-DIMETHYL-3H-PYRAZOL-3-ONE
BUTTPARK 82\11-61
1,3-Dimethyl-5-pyrazolinone
2,5-Dimethyl-2,4-dihydro-3H-pyrazol-3-one
2-Pyrazolin-5-one, 1,3-dimethyl-
1,3-dimethyl-5-pyrazolone(DMP)
3H-PYRAZOL-3-ONE, 2,4-DIHYDRO-2,5-DIMETHYL-
1,3-dimethyl-1H-pyrazol-5(4H)-one
1,3-DIMETHYL-5-PYRAZOLONE 95+%
2,5-Dimethyl-2,4-dihydro-3H-pyrazole-3-one
2,5-Dimethyl-2H-pyrazole-3(4H)-one | [EINECS(EC#)]
220-389-2 | [Molecular Formula]
C5H8N2O | [MDL Number]
MFCD00067008 | [Molecular Weight]
112.13 | [MOL File]
2749-59-9.mol |
| Chemical Properties | Back Directory | [Melting point ]
117°C | [Boiling point ]
210.05°C (rough estimate) | [density ]
1.1524 (rough estimate) | [refractive index ]
1.4730 (estimate) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly, Sonicated), Met | [form ]
Solid | [pka]
2.93±0.50(Predicted) | [color ]
Off-White to Light Beige | [Water Solubility ]
almost transparency | [InChI]
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3H2,1-2H3 | [InChIKey]
JXPVQFCUIAKFLT-UHFFFAOYSA-N | [SMILES]
N1=C(C)CC(=O)N1C | [CAS DataBase Reference]
2749-59-9(CAS DataBase Reference) | [NIST Chemistry Reference]
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-(2749-59-9) | [EPA Substance Registry System]
3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl- (2749-59-9) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [Hazard Note ]
Irritant | [HS Code ]
2933199090 |
| Hazard Information | Back Directory | [Chemical Properties]
Light Beige Solid | [Uses]
1,3-Dimethyl-5-pyrazolone (cas# 2749-59-9) is a compound useful in organic synthesis. | [Synthesis]
Methylhydrazine (4.47 mL, 84.99 mmol) was added slowly and dropwise to a solution of ethyl 3-oxohexanoate (11.06 g, 84.99 mmol) in anhydrous ethanol (100 mL) at 0 °C. The reaction system was naturally warmed to room temperature with continuous stirring for 3.5 hours. Subsequently, the reaction mixture was heated to 60 °C and the reaction was continued for 10 hours and kept at reflux for 2.5 hours. Upon completion of the reaction, the mixture was concentrated to dryness using a rotary evaporator to afford intermediate 4 as a viscous pink solid (9.52 g, 100% yield). The structure of intermediate 4 was confirmed by 1H NMR (400 MHz, CDCl3) and mass spectrometry (ESI): 1H NMR (400 MHz, CDCl3) δ (ppm): 5.06 (s, 1H), 3.85 (bs, 1H), 3.32 (s, 3H), 1.94 (s, 3H); MS (ESI): m/z calculated value ( C15H9N2O) was 113.1 and the measured value was 113.2 ([M+H]+). | [References]
[1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 13, p. 3307 - 3312
[2] Patent: WO2016/205460, 2016, A1. Location in patent: Paragraph 0140-0141
[3] Patent: WO2016/7905, 2016, A1. Location in patent: Page/Page column 37
[4] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 23, p. 5815 - 5818
[5] Patent: US4382948, 1983, A |
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