1-(4-azidophenyl)ethan-1-one

• ChemBase ID: 160974
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1cc(ccc1C(=O)C)N=[N+]=[N-]
• Canonical SMILES: CC(=O)c1ccc(cc1)N=[N+]=[N-]
• InChI: InChI=1S/C8H7N3O/c1-6(12)7-2-4-8(5-3-7)10-11-9/h2-5H,1H3
• InChIKey: HYRIDYFBEXCCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-azidophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-azidophenyl)ethanone
• Synonyms: 4’-Azidoacetophenone; 1-(4-Azidophenyl)ethanone; p-Azidoacetophenone; 1-(4-azidophenyl)ethan-1-one

Database IDs

• CAS Number: 20062-24-2
• MDL Number: MFCD00460761
• PubChem SID: 162255109
• PubChem CID: 4452691

CALCULATED PROPERTIES

• Acid pKa: 16.011135
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8372172
• LogD (pH = 7.4): 1.8372172
• Log P: 1.951263
• Molar Refractivity: 46.7484 cm^3
• Polarizability: 16.305862 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Ethyl Acetate
• Apperance: Brown Solid
• Melting Point: 39-40°C
• Hydrophobicity(logP): 2.432

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95%

REFERENCES

• Zarghi, A., et al.: Bioorg. Med. Chem., 14, 7044 (2006)
• Cline, M., et al.: Biochem., 46, 1981 (2006)