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

• ChemBase ID: 803083
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: [nH]1c(ncc1C=O)Br
• Canonical SMILES: Brc1ncc([nH]1)C=O
• InChI: InChI=1S/C4H3BrN2O/c5-4-6-1-3(2-8)7-4/h1-2H,(H,6,7)
• InChIKey: LMGGMRMMQBQDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.623438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5465735
• LogD (pH = 7.4): 0.37849423
• Log P: 0.55134636
• Molar Refractivity: 33.0991 cm^3
• Polarizability: 12.239708 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%