3-Hydroxyacetaminophen

Base Information

• Chemical Name: 3-Hydroxyacetaminophen
• CAS No.: 37519-14-5
• Molecular Formula: C8H9NO3
• Molecular Weight: 167.164
• Hs Code.: 2924299090
• UNII: IX22A3NJLN
• DSSTox Substance ID: DTXSID50190960
• Nikkaji Number: J354.293I
• Wikidata: Q27280929
• Mol file: 37519-14-5.mol

Synonyms:3-hydroxyacetaminophen

Chemical Property of 3-Hydroxyacetaminophen

Chemical Property:

• Vapor Pressure: 1.6E-08mmHg at 25°C
• Melting Point: 170-172oC
• Boiling Point: 444.7°Cat760mmHg
• Flash Point: 222.8°C
• PSA: 69.56000
• Density: 1.4g/cm³
• LogP: 1.12920
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.058243149
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

3-Hydroxyacetaminophen ^*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)O)O
• Uses: 3-Hydroxyacetaminophen is a metabolite of Acetaminophen (A161220), an analgesic and antipyretic agent used as a pain reliever to treat headache, muscle aches, and arthritis (1,2,3).

Technology Process of 3-Hydroxyacetaminophen

There total 17 articles about 3-Hydroxyacetaminophen 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: 91.0%

4-N-acetylamino-1,2-benzenediol diacetate (74332-02-8) → 3-Hydroxyacetaminophen (37519-14-5)

Guidance literature:

With sodium hydrogencarbonate; In methanol; water; for 2h;

DOI:10.1016/0022-328X(95)05717-4

Reference yield: 81.0%

N-(2,2-dimethylbenzo[1,3]dioxol-5-yl)acetamide (81864-29-1) → 3-Hydroxyacetaminophen (37519-14-5)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1002/ejoc.201901239

Reference yield: 60.0%

meta-hydroxyacetanilide (621-42-1) → 3-Hydroxyacetaminophen (37519-14-5)

Guidance literature:

With C₂₈H₄₆N₄O₁₀S₂; dihydrogen peroxide; acetic acid; iron(II) chloride; In water; acetonitrile; at 80 ℃; for 1h; regioselective reaction;

DOI:10.1126/science.abj0731

upstream raw materials:

4-acetaminophenol

4-N-acetylamino-1,2-benzenediol diacetate

3',4'-dimethoxyacetanilide

4-amino-1,2-benzenediol

Downstream raw materials:

4-acetamido-o-benzoquinone

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