1-benzyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117511
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2Cc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c18-15(19)12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,19)
• InChIKey: RBFKLENWRJKDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12402885
• PubChem SID: 162089459
• PubChem CID: 29559943

CALCULATED PROPERTIES

• Acid pKa: 2.3249047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5823326
• LogD (pH = 7.4): 0.24256192
• Log P: 1.7372257
• Molar Refractivity: 71.734 cm^3
• Polarizability: 28.334501 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Partition Coefficient: 3.18
• Hydrophobicity(logP): 3.117

Product Information

• Purity: 95%; 95+%