N-[4-(2H5)phenylphenyl]acetamide

• ChemBase ID: 159091
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: c1c(ccc(c1)NC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)
• InChIKey: SVLDILRDQOVJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(^2H₅)phenylphenyl]acetamide
• IUPAC Traditional name: N-[4-(^2H₅)phenylphenyl]acetamide
• Synonyms: N-[1,1'-Biphenyl-d5]-4-ylacetamide; 4-(Acetylamino)biphenyl-d5; 4-Acetamidobiphenyl-d5; 4'-Phenylacetanilide-d5; NSC 227192-d5; NSC 3134-d5; NSC 65931-d5; p-Phenylacetanilide-d5; N-Acetyl-4-aminobiphenyl-d5

Database IDs

• PubChem SID: 162253226
• PubChem CID: 46779941

CALCULATED PROPERTIES

• Acid pKa: 14.332253
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8581815
• LogD (pH = 7.4): 2.8581815
• Log P: 2.8581815
• Molar Refractivity: 66.0572 cm^3
• Polarizability: 26.264002 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 171-173°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A168172

Labelled N-Acetyl-4-aminobiphenyl (A168170). N-Acetyl-4-aminobiphenyl is a metabolite of 4-Aminobiphenyl, a procarcinogenic agent.

REFERENCES

• Airoldi, L., et al.: Carcinogenesis, 23, 861 (2002)
• Fretland, A., et al.: Toxicol. Sci., 74, 253 (2002)
• Gonzalez, F., et al.: Drug Metab. Rev., 35, 319 (2002)
• Chen, T., et al.: Int. J. Cancer, 117, 182 (2002)