1-(4-azidophenyl)-2-bromo(1-14C)ethan-1-one

• ChemBase ID: 161072
• Molecular Formular: C8H6BrN3O
• Molecular Mass: 242.04928199
• Monoisotopic Mass: 240.97266582
• SMILES: c1c(ccc(c1)[14C](=O)CBr)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)[14C](=O)CBr
• InChI: InChI=1S/C8H6BrN3O/c9-5-8(13)6-1-3-7(4-2-6)11-12-10/h1-4H,5H2/i8+2
• InChIKey: LZJPDRANSVSGOR-PPJXEINESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-azidophenyl)-2-bromo(1-^1^4C)ethan-1-one
• IUPAC Traditional name: 1-(4-azidophenyl)-2-bromo(1-^1^4C)ethanone
• Synonyms: 1-(4-Azidophenyl)-2-bromo-ethanone-1-14C; p-Azidophenacyl Bromide-1-14C

Database IDs

• CAS Number: 57122-94-8
• PubChem SID: 162255207
• PubChem CID: 46780542

CALCULATED PROPERTIES

• Acid pKa: 15.414706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5600564
• LogD (pH = 7.4): 2.5600564
• Log P: 2.674102
• Molar Refractivity: 54.4851 cm^3
• Polarizability: 19.15414 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Crystalline Solid
• Melting Point: 68-70°C

DETAILS

Toronto Research Chemicals - A920200

A versatile photolabile bifunctional reagent. Useful for investigating the active sites of sulfhydryl enzymes-particularly those which posess a particularly reactive cysteine residue at the active site. Used to study the nature of the ribosomal bindin

REFERENCES

• Schwartz, I., et al.: Proc. Natl. Acad. Sci. USA, 71, 230 (1974)