potassium 4-acetamidophenyl sulfate

• ChemBase ID: 154281
• Molecular Formular: C8H8KNO5S
• Molecular Mass: 269.31612
• Monoisotopic Mass: 268.97602504
• SMILES: CC(=O)Nc1ccc(cc1)OS(=O)(=O)[O-].[K+]
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C8H9NO5S.K/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13;/h2-5H,1H3,(H,9,10)(H,11,12,13);/q;+1/p-1
• InChIKey: AJYPYWFCUWHZMZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-acetamidophenyl sulfate
• IUPAC Traditional name: potassium 4-acetamidophenyl sulfate
• Synonyms: 4-Acetamidophenol sulfate ester potassium salt; N-(4-Sulfoxyphenyl)acetamide monopotassium salt; Acetaminophen sulfate potassium salt; Paracetamol sulfate potassium salt; N-[4-(Sulfooxy)phenyl]acetamide Monopotassium Salt; 4-Hydroxyacetanilide Sulfate Potassium Salt; PCM-S Potassium Salt; Paracetamol Sulfate Potassium Salt; Potassium N-Acetyl-p-aminophenyl Sulfate; 4-Acetaminophen Sulfate Potassium Salt; Acetaminophen sulfate 磷酸盐

Database IDs

• CAS Number: 32113-41-0
• MDL Number: MFCD01631667
• PubChem SID: 162248420
• PubChem CID: 23676820

CALCULATED PROPERTIES

• Acid pKa: -2.1612487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.944319
• LogD (pH = 7.4): -1.9443213
• Log P: 0.43207753
• Molar Refractivity: 51.772 cm^3
• Polarizability: 20.555794 Å^3
• Polar Surface Area: 95.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light-Tan Solid; white to off-white solid
• Melting Point: 163 °C; 220-222°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C8H8KNO5S

DETAILS

Sigma Aldrich - UC448

Biochem/physiol Actions
Phase II metabolite of paracetamol.
Other Notes
Occasionally, it may be necessary to supply as the sodium salt

Toronto Research Chemicals - A161230

A metabolite of 4-Acetaminophen (Paracetamol) as blood platelet aggregation inhibitor.

REFERENCES

• Lloyd, A., et al.: Biochim. Biophys. Acta., 52, 413 (1961)
• Purohit, A., et al.: J. Steroid Biochem. Mol. Biol., 86, 423 (1961)
• Winum, J., et al.: J. Med. Chem., 46, 2197 (1961)