2-(1-methyl-1H-imidazol-2-yl)-1-phenylethan-1-one

• ChemBase ID: 253204
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(CC(=O)c2ccccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C12H12N2O/c1-14-8-7-13-12(14)9-11(15)10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: FUBNXOPFBZJAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-2-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(1-methylimidazol-2-yl)-1-phenylethanone
• Synonyms: 2-(1-methyl-1H-imidazol-2-yl)-1-phenylethanone

Database IDs

• CAS Number: 52083-24-6
• MDL Number: MFCD03077633
• PubChem SID: 164309114
• PubChem CID: 13001470

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.454714
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2041223
• LogD (pH = 7.4): 1.8211813
• Log P: 1.8479841
• Molar Refractivity: 58.5114 cm^3
• Polarizability: 22.229456 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%