1-(1-methyl-2-phenyl-1H-imidazol-5-yl)ethan-1-one

• ChemBase ID: 803481
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(=O)(C)c1n(c(nc1)c1ccccc1)C
• Canonical SMILES: CC(=O)c1cnc(n1C)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-9(15)11-8-13-12(14(11)2)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: ZRCSKWCGDGXXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-2-phenyl-1H-imidazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methyl-2-phenylimidazol-4-yl)ethanone
• Synonyms: 1-(1-METHYL-2-PHENYL-1H-IMIDAZOL-5-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 16.080486
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5377076
• LogD (pH = 7.4): 1.5802944
• Log P: 1.5808707
• Molar Refractivity: 69.2914 cm^3
• Polarizability: 22.92043 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%