1-[4-(4-methyl-1H-imidazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 798510
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: C(=O)(C)c1ccc(cc1)n1cnc(c1)C
• Canonical SMILES: Cc1ncn(c1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H12N2O/c1-9-7-14(8-13-9)12-5-3-11(4-6-12)10(2)15/h3-8H,1-2H3
• InChIKey: XVSAOSPGDUFLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methyl-1H-imidazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methylimidazol-1-yl)phenyl]ethanone
• Synonyms: 1-(4-(4-methyl-1h-imidazol-1-yl)phenyl)ethanone

Database IDs

• CAS Number: 142161-53-3

CALCULATED PROPERTIES

• Acid pKa: 16.494368
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75594956
• LogD (pH = 7.4): 1.395623
• Log P: 1.425428
• Molar Refractivity: 69.0007 cm^3
• Polarizability: 22.923553 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%