2-(1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 58519
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(cccn1)C(C)C(=O)O
• Canonical SMILES: OC(=O)C(n1cccn1)C
• InChI: InChI=1S/C6H8N2O2/c1-5(6(9)10)8-4-2-3-7-8/h2-5H,1H3,(H,9,10)
• InChIKey: BIFKSWDIQROCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(pyrazol-1-yl)propanoic acid
• Synonyms: 2-(1H-Pyrazol-1-yl)propanoic acid

Database IDs

• CAS Number: 956722-93-3
• MDL Number: MFCD08701066
• PubChem SID: 162063282
• PubChem CID: 16793133

CALCULATED PROPERTIES

• Acid pKa: 3.616696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4614676
• LogD (pH = 7.4): -2.900052
• Log P: 0.2994033
• Molar Refractivity: 45.5399 cm^3
• Polarizability: 13.240941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.39

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%