4-(1H-1,3-benzodiazol-2-yl)benzoic acid hydrochloride

• ChemBase ID: 11475
• Molecular Formular: C14H11ClN2O2
• Molecular Mass: 274.70234
• Monoisotopic Mass: 274.05090528
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C14H10N2O2.ClH/c17-14(18)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;/h1-8H,(H,15,16)(H,17,18);1H
• InChIKey: YUSLWJNWXZLZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)benzoic acid hydrochloride
• Synonyms: 4-(1H-Benzoimidazol-2-yl)-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD01596225
• PubChem SID: 160974782
• PubChem CID: 12004586

CALCULATED PROPERTIES

• Acid pKa: 3.7513726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3178647
• LogD (pH = 7.4): -0.19041236
• Log P: 1.6872381
• Molar Refractivity: 77.3263 cm^3
• Polarizability: 27.254396 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false