Acetaminophen sulfate

Base Information

• Chemical Name: Acetaminophen sulfate
• CAS No.: 10066-90-7
• Molecular Formula: C8H9NO5S
• Molecular Weight: 231.229
• UNII: S6002H6J9F
• DSSTox Substance ID: DTXSID70143433
• Nikkaji Number: J355.686G
• Wikidata: Q27115027
• Metabolomics Workbench ID: 54654
• ChEMBL ID: CHEMBL3544802
• Mol file: 10066-90-7.mol

Synonyms:acetaminophen sulfate ester;acetaminophen sulfate ester, monopotassium salt;acetaminophen-sulfate;N-acetyl-4-aminophenol sulfate;paracetamol sulfate

Chemical Property of Acetaminophen sulfate

Chemical Property:

• Melting Point: 170°C (dec.)
• PKA: -4.67±0.18(Predicted)
• PSA: 101.08000
• Density: 1.556 g/cm³
• LogP: 1.98040
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 231.02014356
• Heavy Atom Count: 15
• Complexity: 312

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-ACETAMINOPHEN SULFATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O
• Uses: A metabolite of Acetaminophen

Technology Process of Acetaminophen sulfate

There total 3 articles about Acetaminophen sulfate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-ethoxyacetanilide (62-44-2,105931-34-8) → 4-acetaminophenol (103-90-2,8055-08-1) + Acetaminophen sulfate (10066-90-7)

Guidance literature:

at 37 ℃; for 1.5h; Enzyme kinetics; Enzymatic reaction;

DOI:10.1021/js970288z

Reference yield:

4-acetaminophenol (103-90-2,8055-08-1) + sulfur trioxide pyridine complex (26412-87-3) → Acetaminophen sulfate (10066-90-7)

Guidance literature:

In toluene; Heating;

DOI:10.1039/b513712h

Reference yield:

4-acetaminophenol (103-90-2,8055-08-1) → Acetaminophen sulfate (10066-90-7)

Guidance literature:

at 37 ℃; for 1.5h; Enzyme kinetics; Enzymatic reaction;

DOI:10.1021/js970288z

upstream raw materials:

4-ethoxyacetanilide

4-acetaminophenol

sulfur trioxide pyridine complex

Downstream raw materials:

potassium 4-acetamidophenylsulfate monoester

Refernces

• 1、 Denehy, Emma,White, Jonathan M.,Williams, Spencer J.. "Ground state structures of sulfate monoesters and sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl transfer". . p. 314 - 316. Retrieved 2008/02/08.