4-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]benzoic acid hydrochloride

• ChemBase ID: 268532
• Molecular Formular: C15H13ClN2O2S
• Molecular Mass: 320.79392
• Monoisotopic Mass: 320.03862635
• SMILES: n1c([nH]c2c1cccc2)CSc1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)SCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C15H12N2O2S.ClH/c18-15(19)10-5-7-11(8-6-10)20-9-14-16-12-3-1-2-4-13(12)17-14;/h1-8H,9H2,(H,16,17)(H,18,19);1H
• InChIKey: BJIKLQRSSWHQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]benzoic acid hydrochloride
• Synonyms: 4-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD16622138
• PubChem SID: 164324442
• PubChem CID: 47003340

CALCULATED PROPERTIES

• Acid pKa: 4.051887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5489601
• LogD (pH = 7.4): -0.013987241
• Log P: 1.8037984
• Molar Refractivity: 79.0708 cm^3
• Polarizability: 31.449892 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.499

Product Information

• Purity: 95%