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

• ChemBase ID: 21901
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(C(C(=O)O)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-2-6(7(10)11)9-5-3-4-8-9/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: IEXRRMGTTDOMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 923526-87-8
• MDL Number: MFCD08559401
• PubChem SID: 160985208
• PubChem CID: 16641324

CALCULATED PROPERTIES

• Acid pKa: 3.7572029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79265714
• LogD (pH = 7.4): -2.3196518
• Log P: 0.8550998
• Molar Refractivity: 50.0639 cm^3
• Polarizability: 15.064103 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.699

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%