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

• ChemBase ID: 176433
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1c(ccc(c1)NC(=O)C)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
• InChIKey: CPJSUEIXXCENMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(^2H₅)ethoxyphenyl]acetamide
• IUPAC Traditional name: N-[4-(^2H₅)ethoxyphenyl]acetamide
• Synonyms: N-[(4-(Ethoxy-d5)phenyl]acetamide; p-Acetophenetidide-d5; 4-(Acetylamino)phenetole-d5; 4-(Ethoxy-d5)-1-acetylaminobenzene; 4-(Ethoxy-d5)acetanilide; 4'-(Ethoxy-d5)acetanilide; Aceto-4-phenetidine; Acetophenetidin-d5; Acetophenetidine-d5; Acetophenetin-d5; Acetphenetidin-d5; Fenidina-d5; Fenina-d5; Kalmin-d5; N-Acetyl-4-ethoxyaniline-d5; N-Acetyl-p-(ethoxy-d5)aniline; NSC 7651-d5; Pertonal-d5; Phenacetine-d5; Phenazetin-d5; Phenedina-d5; Phenidin-d5; Phenin-d5; p-(Ethoxy-d5)acetanilide; Phenacetin-d5

Database IDs

• CAS Number: 69323-74-6
• PubChem SID: 164232343
• PubChem CID: 12274536

CALCULATED PROPERTIES

• Acid pKa: 14.978987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4100928
• LogD (pH = 7.4): 1.4100928
• Log P: 1.4100928
• Molar Refractivity: 52.1328 cm^3
• Polarizability: 19.564835 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 134-136°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P294582

Labelled Phenacetin (P294580). Analgesic, antipyretic. Component of APC tablets, analgesic mixture also containing aspirin and caffeine. Phenacetin is reasonably anticipated to be a human carcinogen; analgesic mixtures containing Phenacetin are listed as

REFERENCES

• Boyd, et al.: Toxicol. Appl. Pharmacol., 1, 240 (1959)
• Dubach, C.U., et al.: N. Engl. J. Med., 308, 357 (1959)