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

• ChemBase ID: 804995
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: C(=O)(C)c1[nH]c(nc1)C
• Canonical SMILES: CC(=O)c1cnc([nH]1)C
• InChI: InChI=1S/C6H8N2O/c1-4(9)6-3-7-5(2)8-6/h3H,1-2H3,(H,7,8)
• InChIKey: MZJZNADJWQEIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.241361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9883485
• LogD (pH = 7.4): -0.5565074
• Log P: -0.54451084
• Molar Refractivity: 33.7338 cm^3
• Polarizability: 12.663433 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%