N-(4-benzoylphenyl)-2-iodoacetamide

• ChemBase ID: 171663
• Molecular Formular: C15H12INO2
• Molecular Mass: 365.16575
• Monoisotopic Mass: 364.99127663
• SMILES: c1cccc(c1)C(=O)c1ccc(cc1)NC(=O)CI
• Canonical SMILES: ICC(=O)Nc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C15H12INO2/c16-10-14(18)17-13-8-6-12(7-9-13)15(19)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18)
• InChIKey: ODTZGFFHYPHJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-benzoylphenyl)-2-iodoacetamide
• IUPAC Traditional name: N-(4-benzoylphenyl)-2-iodoacetamide
• Synonyms: N-(4-Benzoylphenyl)-2-iodoacetamide; Benzophenone-4-iodoacetamide; 4-(N-Iodoacetamide)benzophenone

Database IDs

• CAS Number: 76809-63-7
• PubChem SID: 164227573
• PubChem CID: 131289

CALCULATED PROPERTIES

• Acid pKa: 13.182265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.61587
• LogD (pH = 7.4): 3.6158695
• Log P: 3.61587
• Molar Refractivity: 84.5803 cm^3
• Polarizability: 31.768145 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 168-169°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - I685500

A sulfhydryl reactive heterobifunctional photocrosslinking reagent.

REFERENCES

• Hall, L.D., et al.: Carbohydrate Res., C4, 78 (1980)
• Lu, R.C, et al.: Biochemistry, 28, 4826 (1989)