3-(7-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 235388
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c([nH]c2c1cccc2Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)c(Cl)ccc2
• InChI: InChI=1S/C10H9ClN2O2/c11-6-2-1-3-7-10(6)13-8(12-7)4-5-9(14)15/h1-3H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: KNPFNMWDLYTACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-chloro-3H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(7-chloro-1H-1,3-benzodiazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD12150288
• PubChem SID: 164291298
• PubChem CID: 60173120

CALCULATED PROPERTIES

• Acid pKa: 3.9908679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.276744
• LogD (pH = 7.4): -1.2419022
• Log P: 0.5013736
• Molar Refractivity: 55.1073 cm^3
• Polarizability: 22.580748 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%