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

• ChemBase ID: 802314
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: [nH]1c(nc(c1)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1c[nH]c(n1)Br
• InChI: InChI=1S/C6H7BrN2O2/c1-2-11-5(10)4-3-8-6(7)9-4/h3H,2H2,1H3,(H,8,9)
• InChIKey: CUGKLRCATMVAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74478-93-6

CALCULATED PROPERTIES

• Acid pKa: 7.41241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4597809
• LogD (pH = 7.4): 1.1855346
• Log P: 1.4649781
• Molar Refractivity: 43.0395 cm^3
• Polarizability: 16.590424 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%