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

• ChemBase ID: 804036
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: [nH]1c(ncc1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc([nH]1)C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5(2)9-6/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: PXCMTFGNXKTAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40253-44-9

CALCULATED PROPERTIES

• Acid pKa: 9.075947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58248997
• LogD (pH = 7.4): 0.58410203
• Log P: 0.5921669
• Molar Refractivity: 40.4136 cm^3
• Polarizability: 15.225751 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%