N-(2H5)phenylacetamide

• ChemBase ID: 159136
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1cccc(c1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccccc1
• InChI: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
• InChIKey: FZERHIULMFGESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₅)phenylacetamide
• IUPAC Traditional name: N-(^2H₅)phenylacetamide
• Synonyms: N-Phenyl-acetamide-d5; N-Acetyl-benzenamine-d5; Antifebrin-d5; Acetoanilide-d5; NSC 203231-d5; NSC 7636-d5; Phenalgene-d5; Phenalgin-d5; Acetylaniline-d5

Database IDs

• CAS Number: 15826-91-2
• PubChem SID: 162253271
• PubChem CID: 85126

CALCULATED PROPERTIES

• Acid pKa: 14.3760395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2109562
• LogD (pH = 7.4): 1.2109561
• Log P: 1.2109562
• Molar Refractivity: 40.921 cm^3
• Polarizability: 15.230254 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - A168332

The first aniline derivative found to possess analgesic and antipyretic properties.

REFERENCES

• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)
• Chang, C., et al.: J. Nat. Prod., 73, 229 (2010)