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

• ChemBase ID: 88972
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1cn(C)c(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cncn1C
• InChI: InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)6(9)10-2/h3-4H,1-2H3
• InChIKey: AKDPLDCXQNEMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 3-methylimidazole-4-carboxylate
• Synonyms: Methyl 1-methylimidazole-5-carboxylate 97%; 1-methyl-1h-imidazole-5-carboxylic acid methyl ester; methyl 1-methyl-1H-imidazole-5-carboxylate

Database IDs

• CAS Number: 17289-20-2
• MDL Number: MFCD01567300
• PubChem SID: 162075858
• PubChem CID: 2736896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.03964807
• LogD (pH = 7.4): 0.0013615004
• Log P: 0.0019299464
• Molar Refractivity: 35.8123 cm^3
• Polarizability: 13.392478 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C
• Boiling Point: 68-70°C/0.2mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%