1-(4-bromophenyl)-2-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 275265
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: n1(c(cnc1C)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1cnc(n1c1ccc(cc1)Br)C
• InChI: InChI=1S/C11H9BrN2O/c1-8-13-6-11(7-15)14(8)10-4-2-9(12)3-5-10/h2-7H,1H3
• InChIKey: HKEDBWZFCSHGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 3-(4-bromophenyl)-2-methylimidazole-4-carbaldehyde
• Synonyms: 1-(4-bromophenyl)-2-methyl-1H-imidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD19381870
• PubChem SID: 164331175
• PubChem CID: 24745540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5250077
• LogD (pH = 7.4): 1.7707775
• Log P: 1.7752
• Molar Refractivity: 72.5314 cm^3
• Polarizability: 23.836056 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.108

Product Information

• Purity: 95%