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

• ChemBase ID: 804035
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: [nH]1c(ncc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc([nH]1)C
• InChI: InChI=1S/C6H8N2O2/c1-4-3-7-5(8-4)6(9)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: NHUJJUNCSFRDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40253-45-0

CALCULATED PROPERTIES

• Acid pKa: 9.082032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2256141
• LogD (pH = 7.4): 0.22740242
• Log P: 0.23535897
• Molar Refractivity: 35.665 cm^3
• Polarizability: 13.400525 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%