2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-phenylethan-1-one

• ChemBase ID: 253030
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1(nc2c(n1C)cccc2)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)17-16(18)11-15(19)12-7-3-2-4-8-12/h2-10H,11H2,1H3
• InChIKey: DYLCLDYOAHTSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(1-methyl-1,3-benzodiazol-2-yl)-1-phenylethanone
• Synonyms: 2-(1-methyl-1H-benzimidazol-2-yl)-1-phenylethanone

Database IDs

• CAS Number: 58112-93-9
• MDL Number: MFCD08691304
• PubChem SID: 164308940
• PubChem CID: 12250938

CALCULATED PROPERTIES

• Acid pKa: 12.329323
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1205883
• LogD (pH = 7.4): 3.2506764
• Log P: 3.2527122
• Molar Refractivity: 74.4671 cm^3
• Polarizability: 29.784145 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.788

Product Information

• Purity: 95%