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

• ChemBase ID: 13103
• Molecular Formular: C15H13ClN2O2
• Molecular Mass: 288.72892
• Monoisotopic Mass: 288.06655535
• SMILES: c1cc2c(cc1C(=O)O)nc([nH]2)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc([nH]2)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H12N2O2.ClH/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);1H
• InChIKey: CGKRCJXXOLEYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02856478
• PubChem SID: 160976410
• PubChem CID: 17368246

CALCULATED PROPERTIES

• Acid pKa: 2.333115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2063257
• LogD (pH = 7.4): 0.10103735
• Log P: 1.2929176
• Molar Refractivity: 71.3873 cm^3
• Polarizability: 28.33365 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