ethyl 5-bromo-1H-imidazole-2-carboxylate

• ChemBase ID: 798836
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: [nH]1c(ncc1Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc([nH]1)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-2-11-6(10)5-8-3-4(7)9-5/h3H,2H2,1H3,(H,8,9)
• InChIKey: ZCIMIBOKGAGKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-3H-imidazole-2-carboxylate
• Synonyms: ethyl 5-bromo-Imidazole-2-carboxylate

Database IDs

• CAS Number: 944900-49-6

CALCULATED PROPERTIES

• Acid pKa: 6.4580116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8219153
• LogD (pH = 7.4): 0.18912853
• Log P: 0.8617137
• Molar Refractivity: 42.6687 cm^3
• Polarizability: 16.544651 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%