1-(1,2-dimethyl-1H-imidazol-5-yl)ethan-1-one

• ChemBase ID: 806724
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(c(ncc1C(=O)C)C)C
• Canonical SMILES: CC(=O)c1cnc(n1C)C
• InChI: InChI=1S/C7H10N2O/c1-5(10)7-4-8-6(2)9(7)3/h4H,1-3H3
• InChIKey: YGRRBYWUFAARCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-dimethyl-1H-imidazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dimethylimidazol-4-yl)ethanone
• Synonyms: 5-ACETYL-1,2-DIMETHYLIMIDAZOLE

Database IDs

• CAS Number: 103747-88-2

CALCULATED PROPERTIES

• Acid pKa: 16.20134
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.693109
• LogD (pH = 7.4): -0.32921344
• Log P: -0.32083476
• Molar Refractivity: 38.6305 cm^3
• Polarizability: 14.418809 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%