ethyl 1-methyl-1H-imidazole-5-carboxylate

• ChemBase ID: 811354
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(cncc1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cncn1C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-5-9(6)2/h4-5H,3H2,1-2H3
• InChIKey: AIPYAGWNEMVIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-methylimidazole-4-carboxylate
• Synonyms: ETHYL 1-METHYLIMIDAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 66787-70-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3174105
• LogD (pH = 7.4): 0.35817316
• Log P: 0.35873792
• Molar Refractivity: 40.5609 cm^3
• Polarizability: 15.217596 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%