N-(4-hydroxyphenyl)(2H3)acetamide

• ChemBase ID: 158946
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(ccc(cc1)NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
• InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)(^2H₃)acetamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)(^2H₃)acetamide
• Synonyms: N-(4-Hydroxyphenyl)acetamide-d3; N-(4-Hydroxyphenyl)acetamide-2,2,2-d3; 4’-Hydroxyacetanilide-d3; 4-Acetamidophenol-d3; N-Acetyl-4-aminophenol-d3; APAP-d3; Acamol-d3; Acenol-d3; Paracetamol-d3; Paracetamole-d3; Parageniol-d3; Paralen-d3; Paramol-d3; Paraspen-d3; Valadol-d3; Valgesic-d3; Vermidon-d3; Acetaminophen-d3

Database IDs

• CAS Number: 60902-28-5
• PubChem SID: 162253081
• PubChem CID: 12205927

CALCULATED PROPERTIES

• Acid pKa: 9.464366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.907344
• LogD (pH = 7.4): 0.9036841
• Log P: 0.90739083
• Molar Refractivity: 42.9019 cm^3
• Polarizability: 15.816111 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 168-170°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A161221

Labelled Acetaminophen (A161220). Analgesic; antipyretic.

REFERENCES

• Fairbrother, J.E., et al.: Anal. Profiles Drug Subs., 3, 1 (1974)
• Hinson, J.A., et al.: Rev. Biochem. Toxicol., 2, 103 (1974)