3-(1H-1,3-benzodiazol-2-yl)benzoic acid

• ChemBase ID: 73650
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: n1c(c2cc(ccc2)C(=O)O)[nH]c2ccccc12
• Canonical SMILES: OC(=O)c1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10N2O2/c17-14(18)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)(H,17,18)
• InChIKey: BQKXFNQLZLSSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)benzoic acid
• Synonyms: 3-(1H-Benzimidazol-2-yl)benzoic acid

Database IDs

• CAS Number: 402944-81-4
• MDL Number: MFCD02323224
• PubChem SID: 162038569
• PubChem CID: 749289

CALCULATED PROPERTIES

• Acid pKa: 3.8671887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.34322
• LogD (pH = 7.4): -0.18182527
• Log P: 1.6071543
• Molar Refractivity: 77.3263 cm^3
• Polarizability: 27.253302 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant