2-ACETOXYBENZOIC-3,4,5,6-D4 ACID

Base Information

• Chemical Name: 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID
• CAS No.: 97781-16-3
• Molecular Formula: C₉H₈O₄
• Molecular Weight: 184.128
• Mol file: 97781-16-3.mol

Synonyms:2-Acetoxy-3,4,5,6-tetradeuterio-benzoic acid;

Chemical Property of 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 131-133 °C
• Refractive Index: 1.551
• Boiling Point: 321.39 °C at 760 mmHg
• Flash Point: 131.156 °C
• PSA: 63.60000
• Density: 1.319 g/cm³
• LogP: 1.31010
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)

Purity/Quality:

97% ^*data from raw suppliers

Acetylsalicylic Acid-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Description: Aspirin-d4 is intended for use as an internal standard for the quantification of aspirin by GC- or LC-MS. Aspirin is a non-selective, irreversible COX inhibitor. The IC50 values for ovine COX-1 and -2 are 0.75 and 1.25 mM, respectively. Aspirin acetylates COX-1 at Ser530 and COX-2 at Ser516 resulting in irreversible enzyme inhibition.
• Uses: Labeled Aspirin, intended for use as an internal standard for the quantification of Aspirin by GC- or LC-mass spectrometry.

Technology Process of 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID

There total 2 articles about 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID 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: 90.0%

acetic anhydride (108-24-7) + 3,4,5,6-tetradeuterosalicylic acid (78646-17-0) → 2-acetoxy<3,4,5,6-(2)H>benzoic acid (97781-16-3)

Guidance literature:

With sodium acetate; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1246/BCSJ.20200325

Reference yield:

acetic anhydride (108-24-7) + salicylic acid (69-72-7,25496-36-0,8052-31-1) → <3,4,5-D3>-acetylsalicylic acid + 2-acetoxy<3,4,5,6-(2)H>benzoic acid (97781-16-3)

Guidance literature:

With deuteriated sodium hydroxide; aluminum nickel; sulfuric acid; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; 1.) D₂O, reflux, 48 h, 2.) 60 deg C, 15 min;

DOI:10.1002/jps.2600740217

upstream raw materials:

acetic anhydride

salicylic acid

3,4,5,6-tetradeuterosalicylic acid