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

• ChemBase ID: 268757
• Molecular Formular: C14H11ClN2O2
• Molecular Mass: 274.70234
• Monoisotopic Mass: 274.05090528
• SMILES: n1(cnc2c1cccc2)c1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)n1cnc2c1cccc2.Cl
• InChI: InChI=1S/C14H10N2O2.ClH/c17-14(18)10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16;/h1-9H,(H,17,18);1H
• InChIKey: BGQKHOJPXHEWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622199
• PubChem SID: 164324667
• PubChem CID: 47003411

CALCULATED PROPERTIES

• Acid pKa: 4.5617766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.228298
• LogD (pH = 7.4): -0.38704747
• Log P: 1.3982716
• Molar Refractivity: 77.2183 cm^3
• Polarizability: 27.261965 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 3.496

Product Information

• Purity: 95%