2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide

• ChemBase ID: 233910
• Molecular Formular: C15H13BrN2O2S
• Molecular Mass: 365.24492
• Monoisotopic Mass: 363.98811067
• SMILES: c1(nc2c([nH]1)cccc2)SCc1c(C(=O)O)cccc1.Br
• Canonical SMILES: OC(=O)c1ccccc1CSc1nc2c([nH]1)cccc2.Br
• InChI: InChI=1S/C15H12N2O2S.BrH/c18-14(19)11-6-2-1-5-10(11)9-20-15-16-12-7-3-4-8-13(12)17-15;/h1-8H,9H2,(H,16,17)(H,18,19);1H
• InChIKey: BBRZECPPRDQKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide
• IUPAC Traditional name: 2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide
• Synonyms: 2-[(1H-benzimidazol-2-ylthio)methyl]benzoic acid hydrobromide

Database IDs

• MDL Number: MFCD08447144
• PubChem SID: 164289820
• PubChem CID: 43810417

CALCULATED PROPERTIES

• Acid pKa: 3.6840627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1814966
• LogD (pH = 7.4): 0.61401623
• Log P: 3.0808325
• Molar Refractivity: 79.1187 cm^3
• Polarizability: 31.46984 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.715

Product Information

• Purity: 95%
• Salt Data: HBr