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

• ChemBase ID: 803079
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: n1c(n(c(c1)C=O)Cc1ccccc1)Br
• Canonical SMILES: O=Cc1cnc(n1Cc1ccccc1)Br
• InChI: InChI=1S/C11H9BrN2O/c12-11-13-6-10(8-15)14(11)7-9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: ZKISNOVUEOOTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-bromo-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 3-benzyl-2-bromoimidazole-4-carbaldehyde
• Synonyms: 3-BENZYL-2-BROMO-3H-IMIDAZOLE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4983242
• LogD (pH = 7.4): 2.4994807
• Log P: 2.4994955
• Molar Refractivity: 62.6084 cm^3
• Polarizability: 23.30551 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%