2-(2-phenyl-1H-imidazole-1-carbonyl)benzoic acid

• ChemBase ID: 10796
• Molecular Formular: C17H12N2O3
• Molecular Mass: 292.28878
• Monoisotopic Mass: 292.08479225
• SMILES: c1ccc(c(c1)C(=O)O)C(=O)n1ccnc1c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1C(=O)n1ccnc1c1ccccc1
• InChI: InChI=1S/C17H12N2O3/c20-16(13-8-4-5-9-14(13)17(21)22)19-11-10-18-15(19)12-6-2-1-3-7-12/h1-11H,(H,21,22)
• InChIKey: CGERIIAODKVBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazole-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(2-phenylimidazole-1-carbonyl)benzoic acid
• Synonyms: 2-(2-Phenylimidazole-1-carbonyl)benzoic acid

Database IDs

• CAS Number: 302602-94-4
• MDL Number: MFCD00407444
• PubChem SID: 160974103
• PubChem CID: 830842

CALCULATED PROPERTIES

• Acid pKa: 2.991695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12119423
• LogD (pH = 7.4): -0.77805537
• Log P: 2.2422323
• Molar Refractivity: 91.3114 cm^3
• Polarizability: 31.197323 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false