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

• ChemBase ID: 229184
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14N2O/c1-11-6-8-12(9-7-11)15(19)10-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: DHTWLFZXAYBQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(4-methylphenyl)ethanone
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-1-p-tolyl-ethanone

Database IDs

• MDL Number: MFCD03965294
• PubChem SID: 164285094
• PubChem CID: 2386123

CALCULATED PROPERTIES

• Acid pKa: 10.644977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3688657
• LogD (pH = 7.4): 3.539462
• Log P: 3.5424576
• Molar Refractivity: 74.6116 cm^3
• Polarizability: 29.787636 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.271

Product Information

• Purity: 95%