2-(1H-1,3-benzodiazol-2-yl)-1-(4-bromophenyl)ethan-1-one

• ChemBase ID: 229165
• Molecular Formular: C15H11BrN2O
• Molecular Mass: 315.16464
• Monoisotopic Mass: 314.00547498
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H11BrN2O/c16-11-7-5-10(6-8-11)14(19)9-15-17-12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H,17,18)
• InChIKey: YHPOVKCXHPJISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-bromophenyl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-bromophenyl)ethanone
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-1-(4-bromo-phenyl)-ethanone

Database IDs

• MDL Number: MFCD03966909
• PubChem SID: 164285075
• PubChem CID: 2392375

CALCULATED PROPERTIES

• Acid pKa: 10.639536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6241598
• LogD (pH = 7.4): 3.794734
• Log P: 3.7977889
• Molar Refractivity: 77.1932 cm^3
• Polarizability: 30.645092 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%