ethyl 5-acetyl-1H-imidazole-2-carboxylate

• ChemBase ID: 803479
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: [nH]1c(ncc1C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc([nH]1)C(=O)C
• InChI: InChI=1S/C8H10N2O3/c1-3-13-8(12)7-9-4-6(10-7)5(2)11/h4H,3H2,1-2H3,(H,9,10)
• InChIKey: DPLUZVXKMKSQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-acetyl-3H-imidazole-2-carboxylate
• Synonyms: ETHYL 5-ACETYL-1H-IMIDAZOLE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 5.248685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48865202
• LogD (pH = 7.4): -1.0202297
• Log P: -0.12974575
• Molar Refractivity: 45.5442 cm^3
• Polarizability: 17.24902 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%