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

• ChemBase ID: 803066
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1c(n(c(c1)C(=O)OC)C)Cl
• Canonical SMILES: Cn1c(cnc1Cl)C(=O)OC
• InChI: InChI=1S/C6H7ClN2O2/c1-9-4(5(10)11-2)3-8-6(9)7/h3H,1-2H3
• InChIKey: YMHRBNNWSHHCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-1-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 2-chloro-3-methylimidazole-4-carboxylate
• Synonyms: 2-CHLORO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9157889
• LogD (pH = 7.4): 0.9159423
• Log P: 0.9159443
• Molar Refractivity: 40.8382 cm^3
• Polarizability: 15.433963 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%