N-(4-methyl-5-phenyl-1H-imidazol-2-yl)acetamide

• ChemBase ID: 804278
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: CC(=O)Nc1[nH]c(c(n1)C)c1ccccc1
• Canonical SMILES: CC(=O)Nc1nc(c([nH]1)c1ccccc1)C
• InChI: InChI=1S/C12H13N3O/c1-8-11(10-6-4-3-5-7-10)15-12(13-8)14-9(2)16/h3-7H,1-2H3,(H2,13,14,15,16)
• InChIKey: FGKAUDMCEIPJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-5-phenyl-1H-imidazol-2-yl)acetamide
• IUPAC Traditional name: N-(4-methyl-5-phenyl-1H-imidazol-2-yl)acetamide
• Synonyms: N-(4-METHYL-5-PHENYL-1H-IMIDAZOL-2-YL)ACETAMIDE

Database IDs

• CAS Number: 160072-51-5

CALCULATED PROPERTIES

• Acid pKa: 10.064257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4735081
• LogD (pH = 7.4): 1.4744153
• Log P: 1.4753329
• Molar Refractivity: 62.9543 cm^3
• Polarizability: 24.74093 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%