ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate

• ChemBase ID: 121360
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: c1(nc([nH]c1C)Br)C(=O)OCC
• Canonical SMILES: Cc1c(nc([nH]1)Br)C(=O)OCC
• InChI: InChI=1S/C7H9BrN2O2/c1-3-12-6(11)5-4(2)9-7(8)10-5/h3H2,1-2H3,(H,9,10)
• InChIKey: LYNIJZZYBZLQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate
• Synonyms: ethyl 2-bromo-5-methyl-1H-imidazole-4-carboxylate; 2-bromo-5-methyl-1h-imidazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 95470-42-1
• PubChem SID: 162215713
• PubChem CID: 13558224

CALCULATED PROPERTIES

• Acid pKa: 7.9297338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6625637
• LogD (pH = 7.4): 1.5675981
• Log P: 1.6645395
• Molar Refractivity: 48.1892 cm^3
• Polarizability: 18.311718 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%