4-(1H-1,3-benzodiazol-1-yl)benzoic acid

• ChemBase ID: 249157
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1(cnc2c1cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C14H10N2O2/c17-14(18)10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16/h1-9H,(H,17,18)
• InChIKey: LVTAQCOHWAZNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)benzoic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD06655620
• PubChem SID: 164305067
• PubChem CID: 4962189

CALCULATED PROPERTIES

• Acid pKa: 4.5617766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.228298
• LogD (pH = 7.4): -0.38704747
• Log P: 1.3982716
• Molar Refractivity: 77.2183 cm^3
• Polarizability: 27.261965 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%