ethyl 2-methyl-1H-imidazole-4-carboxylate

• ChemBase ID: 798391
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: [nH]1c(nc(c1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c[nH]c(n1)C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-5(2)9-6/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: YCYQXJZURFKNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-1H-imidazole-4-carboxylate
• Synonyms: ethyl 2-methyl-1h-imidazole-4-carboxylate

Database IDs

• CAS Number: 87326-25-8

CALCULATED PROPERTIES

• Acid pKa: 10.22356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45570293
• LogD (pH = 7.4): 0.52241427
• Log P: 0.5239758
• Molar Refractivity: 39.8554 cm^3
• Polarizability: 15.223348 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%