ethyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate

• ChemBase ID: 801429
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(c(nc(c1)Br)C(=O)OCC)C
• Canonical SMILES: Cn1cc(nc1C(=O)OCC)Br
• InChI: InChI=1S/C7H9BrN2O2/c1-3-12-7(11)6-9-5(8)4-10(6)2/h4H,3H2,1-2H3
• InChIKey: CWCKOQOIVGTJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1-methylimidazole-2-carboxylate
• Synonyms: ETHYL 4-BROMO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5905373
• LogD (pH = 7.4): 1.590556
• Log P: 1.5905563
• Molar Refractivity: 48.6256 cm^3
• Polarizability: 18.272057 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%