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

• ChemBase ID: 91877
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1cn(c2c1cccc2)Cc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C15H12N2O2/c18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9H2,(H,18,19)
• InChIKey: KLIANJXCGMBICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-ylmethyl)benzoic acid
• Synonyms: 4-(1H-Benzimidazol-1-ylmethyl)benzoic acid 97%; 4-(1H-benzimidazol-1-ylmethyl)benzoic acid

Database IDs

• CAS Number: 139742-50-0
• MDL Number: MFCD02180372
• PubChem SID: 162078575
• PubChem CID: 2735444

CALCULATED PROPERTIES

• Acid pKa: 4.1435966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6250073
• LogD (pH = 7.4): 0.134889
• Log P: 1.787737
• Molar Refractivity: 71.734 cm^3
• Polarizability: 28.327272 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263-265°C
• Hydrophobicity(logP): 3.092

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%