Acetaminophen-d4

Base Information

• Chemical Name: Acetaminophen-d4
• CAS No.: 64315-36-2
• Molecular Formula: C8H5 D4 N O2
• Molecular Weight: 155.133
• European Community (EC) Number: 804-095-7
• DSSTox Substance ID: DTXSID90480413
• Nikkaji Number: J3.485.781D
• Wikidata: Q82315161
• Mol file: 64315-36-2.mol

Synonyms:Acetaminophen-d4;64315-36-2;Paracetamol-d4;Acetaminophen (d4);Acetaminophen-d4 (major);N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetamide;Paracetamol-D4;Acetaminophen-D4;N-(4-Hydroxyphenyl)acetamide-d4;N-Acetyl-4-aminophenol-d4;Acetaminophen-D? (major);Paracetamol D4 (phenyl D4);DTXSID90480413;N-[4-hydroxy(2H4)phenyl]acetamide;HY-66005S;Paracetamol-D4, 1mg/ml in Methanol;AB08551;Paracetamol-D4, 0.1mg/ml in Methanol;AS-56762;Acetaminophen-(ring-d4), analytical standard;CS-0063604;D98130;N-[4-hydroxy(2,3,5,6-?H?)phenyl]acetamide;EN300-25981101;Acetaminophen-d4 (major) (1.0 mg/mL in Methanol);N-[4-HYDROXY(2,3,5,6-(2)H?)PHENYL]ACETAMIDE;Paracetamol-D4 (Acetaminophen-D4) 0.1 mg/ml in Methanol;Paracetamol-D4 (Acetaminophen-D4) 1.0 mg/ml in Methanol

Chemical Property of Acetaminophen-d4

Chemical Property:

• Melting Point: 169-171°C (dec.)
• Flash Point: 9℃
• PSA: 49.33000
• LogP: 1.42360
• Storage Temp.: -20°C Freezer
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 155.088435514
• Heavy Atom Count: 11
• Complexity: 139

Purity/Quality:

97% ^*data from raw suppliers

Acetaminophen-d4(major)(1.0mg/mLinMethanol) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,F
• Hazard Codes: Xn,T,F
• Statements: 22-36/37/38-39/23/24/25-23/24/25-11
• Safety Statements: 26-36-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=C(C=C1)O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1NC(=O)C)[2H])[2H])O)[2H]
• Description: Acetaminophen-d4 is intended for use as an internal standard for the quantification of acetaminophen ( | 22629) by GC- or LC-MS. Acetaminophen is an analgesic and antipyretic compound that inhibits COX-2 activity by more than 80%, albeit at relatively high doses, while it is less effective against COX-1. Acetaminophen-d4 is also available as an analytical reference standard Acetaminophen-d4 (Item No. 22645) is an analytical reference material intended for use as an internal standard for the quantification of acetaminophen (Item Nos. 22629 | 10024) by GC- or LC-MS. Acetaminophen is categorized as an analgesic and antipyretic. Acetaminophen is reportedly used as a cutting agent in heroin (Item Nos. 9001543 | ISO60187). This product is intended for analytical forensic applications. This product is also available as a general research tool .
• Uses: Labelled Acetaminophen (A161220). Analgesic; antipyretic. 93% overall isotopic purity. A representative lot was 76% d4, 21% d3 and 2 % d2 with no detectable d0.

Technology Process of Acetaminophen-d4

There total 4 articles about Acetaminophen-d4 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: 99.0%

acetic anhydride (108-24-7) + [(2)H7]-4-aminophenol (285132-88-9) → 4-hydroxy-2,3,5,6-tetradeuterioacetanilide (64315-36-2)

Guidance literature:

With sodium dodecyl-sulfate; In water; at 20 - 65 ℃; for 14.5h;

DOI:10.1002/jlcr.1694

Reference yield: 86.0%

4-acetaminophenol (103-90-2,8055-08-1) → 4-hydroxy-2,3,5,6-tetradeuterioacetanilide (64315-36-2)

Guidance literature:

With potassium acetate; C₄₃H₅₇ClIrN₃; deuterium hydride; In tetrahydrofuran; at 50 ℃; for 12h; Sealed tube;

DOI:10.1021/acs.orglett.1c03685

Reference yield:

4-methoxyacetanilide (51-66-1) → 4-hydroxy-2,3,5,6-tetradeuterioacetanilide (64315-36-2)

Guidance literature:

With 10% Pt/activated carbon; 10 % iridium on carbon; water-d2; In isopropyl alcohol; at 20 ℃; for 24h; Reagent/catalyst; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.oprd.8b00383

upstream raw materials:

4-acetaminophenol

acetic anhydride

[⁽²⁾H₇]-4-aminophenol

4-methoxyacetanilide

Downstream raw materials:

(4-methoxy-phenyl-2,3,5,6-d4)-methylacetamide

C₈H₅⁽²⁾H₁₀NO₂

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