4-(1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 31856
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1n(ccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1cccn1
• InChI: InChI=1S/C7H10N2O2/c10-7(11)3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5H2,(H,10,11)
• InChIKey: PQTCGHYOOHMITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)butanoic acid
• Synonyms: 4-Pyrazol-1-yl-butyric acid; 4-(1H-pyrazol-1-yl)butanoic acid

Database IDs

• CAS Number: 110525-56-9
• MDL Number: MFCD01693645
• PubChem SID: 160995163
• PubChem CID: 3066548

CALCULATED PROPERTIES

• Acid pKa: 4.1106462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0091063
• LogD (pH = 7.4): -2.693997
• Log P: 0.40476313
• Molar Refractivity: 50.5004 cm^3
• Polarizability: 15.064734 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Partition Coefficient: -0.082
• Hydrophobicity(logP): 0.312

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%