1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethan-1-one

• ChemBase ID: 257241
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1c(c([nH]c1c1ccccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-8-11(9(2)15)14-12(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)
• InChIKey: RAFHDKLDMHYNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethanone
• Synonyms: 1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD01098518
• PubChem SID: 164313151
• PubChem CID: 328820

CALCULATED PROPERTIES

• Acid pKa: 10.5556135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9373965
• LogD (pH = 7.4): 2.021148
• Log P: 2.0226052
• Molar Refractivity: 69.2949 cm^3
• Polarizability: 22.923264 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%