1H-pyrazol-4-yl propanoate

• ChemBase ID: 296047
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: CCC(=O)Oc1c[nH]nc1
• Canonical SMILES: CCC(=O)Oc1c[nH]nc1
• InChI: InChI=1S/C6H8N2O2/c1-2-6(9)10-5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: MITIMMRMFVDZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-4-yl propanoate
• IUPAC Traditional name: 1H-pyrazol-4-yl propanoate
• Synonyms: 1H-Pyrazole-4-carboxylic acid ethyl ester; Ethyl 1H-pyrazole-4-carboxylate; 4-吡唑甲酸乙酯

Database IDs

• CAS Number: 37622-90-5
• MDL Number: MFCD00010844
• PubChem SID: 180681578
• PubChem CID: 42552874

CALCULATED PROPERTIES

• Acid pKa: 13.447654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.585219
• LogD (pH = 7.4): 0.5852261
• Log P: 0.58522666
• Molar Refractivity: 35.5047 cm^3
• Polarizability: 13.46255 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C
• Boiling Point: 138-140°C/3mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%