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

• ChemBase ID: 803473
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: C(=O)(C)c1[nH]c(nc1)OC
• Canonical SMILES: COc1ncc([nH]1)C(=O)C
• InChI: InChI=1S/C6H8N2O2/c1-4(9)5-3-7-6(8-5)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: FICXZKZDDAEUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 6.9258623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15552507
• LogD (pH = 7.4): -0.60567844
• Log P: -0.14099683
• Molar Refractivity: 35.2296 cm^3
• Polarizability: 13.46502 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%