3-(1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 18961
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(nccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cccn1
• InChI: InChI=1S/C6H8N2O2/c9-6(10)2-5-8-4-1-3-7-8/h1,3-4H,2,5H2,(H,9,10)
• InChIKey: QSTMEFBMAAWLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(pyrazol-1-yl)propanoic acid
• Synonyms: 3-(1H-pyrazol-1-yl)propanoic acid; 3-Pyrazol-1-yl-propionic acid

Database IDs

• CAS Number: 89532-73-0
• MDL Number: MFCD01822327
• PubChem SID: 160982268
• PubChem CID: 1092972

CALCULATED PROPERTIES

• Acid pKa: 3.940273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4675608
• LogD (pH = 7.4): -3.085284
• Log P: 0.016714463
• Molar Refractivity: 45.7454 cm^3
• Polarizability: 13.241529 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Partition Coefficient: -0.524
• Hydrophobicity(logP): 0.0040

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%