2-benzyl-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 50347
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1c([nH]c2c1ccc(C(=O)O)c2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)Cc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c18-15(19)11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)(H,18,19)
• InChIKey: MVYLIYKCQPPISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-benzyl-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Benzyl-1H-benzimidazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD13562944
• PubChem SID: 162055110
• PubChem CID: 751399

CALCULATED PROPERTIES

• Acid pKa: 3.2336411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2200286
• LogD (pH = 7.4): 0.04831939
• Log P: 1.2914386
• Molar Refractivity: 71.3873 cm^3
• Polarizability: 28.335024 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false