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

• ChemBase ID: 798877
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: n1(c(nc(c1)Br)C(=O)OC)C
• Canonical SMILES: Cn1cc(nc1C(=O)OC)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-9-3-4(7)8-5(9)6(10)11-2/h3H,1-2H3
• InChIKey: ROEZBNMDDJUDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-1-methylimidazole-2-carboxylate
• Synonyms: methyl 4-bromo-1-methyl-1H-imidazole-2-carboxylate

Database IDs

• CAS Number: 864076-05-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2337292
• LogD (pH = 7.4): 1.2337481
• Log P: 1.2337483
• Molar Refractivity: 43.877 cm^3
• Polarizability: 16.485102 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%