2-bromo-1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803067
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: n1(c(ncc1C=O)Br)C
• Canonical SMILES: Cn1c(C=O)cnc1Br
• InChI: InChI=1S/C5H5BrN2O/c1-8-4(3-9)2-7-5(8)6/h2-3H,1H3
• InChIKey: LKCRFFLSIUUVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-bromo-3-methylimidazole-4-carbaldehyde
• Synonyms: 2-BROMO-1-METHYL-1H-IMIDAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77365315
• LogD (pH = 7.4): 0.77500516
• Log P: 0.77502245
• Molar Refractivity: 37.9958 cm^3
• Polarizability: 13.946437 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%