3-(4-chloro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 33642
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1n(cc(c1)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(cn1)Cl
• InChI: InChI=1S/C6H7ClN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11)
• InChIKey: JFKQKQVXRVGXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-Chloro-1H-pyrazol-1-yl)propanoic acid

Database IDs

• CAS Number: 913839-78-8
• MDL Number: MFCD03419657
• PubChem SID: 160996949
• PubChem CID: 7018451

CALCULATED PROPERTIES

• Acid pKa: 3.3653004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4054632
• LogD (pH = 7.4): -2.692488
• Log P: 0.7201466
• Molar Refractivity: 50.5502 cm^3
• Polarizability: 15.230625 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Partition Coefficient: 0.066
• Hydrophobicity(logP): 0.81

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%