ethyl 5-bromo-1H-imidazole-4-carboxylate

• ChemBase ID: 802100
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: [nH]1cnc(c1Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1Br
• InChI: InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-5(7)9-3-8-4/h3H,2H2,1H3,(H,8,9)
• InChIKey: YFNDBQRGZTZNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1H-imidazole-4-carboxylate
• Synonyms: ETHYL 5-BROMO-1H-IMIDAZOLE-4-CARBOXYLATE

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.8657883
• LogD (pH = 7.4): 0.70988697
• Log P: 0.87001914
• Molar Refractivity: 42.8195 cm^3
• Polarizability: 16.544722 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.681674
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

• Purity: 98%