Acetaminophen-d3

Base Information

• Chemical Name: Acetaminophen-d3
• CAS No.: 60902-28-5
• Molecular Formula: C8H6 D3 N O2
• Molecular Weight: 154.18
• European Community (EC) Number: 806-060-1
• DSSTox Substance ID: DTXSID50480414
• Mol file: 60902-28-5.mol

Synonyms:Acetaminophen-d3;60902-28-5;2,2,2-trideuterio-N-(4-hydroxyphenyl)acetamide;Acetamide-2,2,2-d3, N-(4-hydroxyphenyl)-;Paracetamol;4'-Hydroxyacetanilide;4-Acetamidophenol;APAP;Paracetamol D3 (methyl D3);Paracetamole-d3;Acetominophen-d3;DTXSID50480414;N-(4-hydroxyphenyl)(?H?)acetamide;AKOS037645359;AS-6034;HY-66005S1;N-(4-hydroxyphenyl)((2)H3)acetamide;PD171431;CS-0202715;D98534;Acetaminophen-(methyl-d3), VETRANAL(TM), analytical standard;Acetaminophen D3 (Methyl D3);N-(4-Hydroxyphenyl)acetamide-2,2,2-d3;Paracetamol D3

Chemical Property of Acetaminophen-d3

Chemical Property:

• Melting Point: 168-170 °C
• PSA: 49.33000
• LogP: 1.42360
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 154.082158768
• Heavy Atom Count: 11
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

Acetaminophen-d3 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=C(C=C1)O
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)NC1=CC=C(C=C1)O
• Uses: ACETAMINOPHEN-D3, intended for use as an internal standard for the quantification of Paracetamol by GC- or LC-mass spectrometry. Labelled Acetaminophen (A161220). Analgesic; antipyretic.

Technology Process of Acetaminophen-d3

There total 3 articles about Acetaminophen-d3 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: 31.0%

[2H]-Phenacetin (60902-27-4) → Paracetamol-C(2)H3 (60902-28-5)

Guidance literature:

With dihydrogen peroxide; ascorbic acid; In aq. phosphate buffer; at 20 ℃; pH=7; Enzymatic reaction;

DOI:10.1002/jlcr.3103

Reference yield:

Acetic anhydride-d6 (16649-49-3) + 4-amino-phenol (123-30-8) → Paracetamol-C(2)H3 (60902-28-5)

Guidance literature:

In water-d2; at 80 ℃; for 0.166667h;

DOI:10.1016/0006-2952(95)98513-9

Reference yield:

→ Paracetamol-C(2)H3 (60902-28-5)

Guidance literature:

entspr. Amin, 2O;

upstream raw materials:

Acetic anhydride-d6

4-amino-phenol

[2H]-Phenacetin

Downstream raw materials:

[2H]-Phenacetin

Refernces

• 1、 Park, Jeong M,Lin, Yvonne S,Calamia, Justina C,Thummel, Kenneth E,Slattery, John T,Kalhorn, Thomas F,Carithers Jr., Robert L,Levy, Adam E,Marsh, Christopher L,Hebert, Mary F. "Transiently altered acetaminophen metabolism after liver transplantation.". . p. 545 - 553. Retrieved 2003.