N-[4-hydroxy(2H4)phenyl]acetamide

• ChemBase ID: 158947
• 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-hydroxy(^2H₄)phenyl]acetamide
• IUPAC Traditional name: N-[4-hydroxy(^2H₄)phenyl]acetamide
• Synonyms: N-(4-Hydroxyphenyl)acetamide-d4; 4’-Hydroxyacetanilide-d4; 4-Acetamidophenol-d4; N-Acetyl-4-aminophenol-d4; APAP-d4; Acamol-d4; Acenol-d4; Paracetamol-d4; Paracetamole-d4; Parageniol-d4; Paralen-d4; Paramol-d4; Paraspen-d4; Valadol-d4; Valgesic-d4; Vermidon-d4; Acetaminophen-d4

Database IDs

• CAS Number: 64315-36-2
• PubChem SID: 162253082
• PubChem CID: 12205925

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: 15.83896 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Solid
• Melting Point: 169-171°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A161222

Labelled Acetaminophen (A161220). Analgesic; antipyretic. 93% overall isotopic purity. A representative lot was 76% d4, 21% d3 and 2 % d2 with no detectable d0.

REFERENCES

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