2-(4-chloro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 58195
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1(cc(cn1)Cl)C(C)C(=O)O
• Canonical SMILES: CC(n1cc(cn1)Cl)C(=O)O
• InChI: InChI=1S/C6H7ClN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)
• InChIKey: WTNFOIQEOSAJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)propanoic acid
• Synonyms: 2-(4-Chloro-1H-pyrazol-1-yl)propanoic acid

Database IDs

• CAS Number: 51363-82-7
• MDL Number: MFCD04969792
• PubChem SID: 162062958
• PubChem CID: 6485374

CALCULATED PROPERTIES

• Acid pKa: 3.0349064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3873143
• LogD (pH = 7.4): -2.4195745
• Log P: 1.0518981
• Molar Refractivity: 50.3447 cm^3
• Polarizability: 15.230178 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 59°C
• Hydrophobicity(logP): 0.976

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%