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97781-16-3

2-ACETOXYBENZOIC-3,4,5,6-D4 ACID, also known as Aspirin-d4, is a deuterated analog of aspirin, a non-selective, irreversible COX inhibitor. It possesses similar chemical properties to aspirin but with the addition of deuterium atoms, making it a useful internal standard for the quantification of aspirin by gas chromatography (GC) or liquid chromatography-mass spectrometry (LC-MS) techniques.

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  • 97781-16-3 Structure

  • Basic information

    1. Product Name: 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID
    2. Synonyms: 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID;Acetylsalicylic Acid-D4;Acylpyrin-d4;Angettes-d4;Aspro-d;Aspro-D4);Aspirin-d4;2-Acetoxybenzoic-d4 Acid
    3. CAS NO:97781-16-3
    4. Molecular Formula: C9H4D4O4
    5. Molecular Weight: 184.18
    6. EINECS: N/A
    7. Product Categories: Aromatics;Intermediates & Fine Chemicals;Isotope Labeled Compounds;Pharmaceuticals;Isotope Labelled Compounds
    8. Mol File: 97781-16-3.mol

  • Chemical Properties

    1. Melting Point: 131-1330C
    2. Boiling Point: 321.39 °C at 760 mmHg
    3. Flash Point: 131.156 °C
    4. Appearance: /
    5. Density: 1.319 g/cm3
    6. Vapor Pressure: 0mmHg at 25°C
    7. Refractive Index: 1.551
    8. Storage Temp.: Refrigerator
    9. Solubility: DMSO (Slightly), Methanol (Slightly)
    10. CAS DataBase Reference: 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID(CAS DataBase Reference)
    11. NIST Chemistry Reference: 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID(97781-16-3)
    12. EPA Substance Registry System: 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID(97781-16-3)

  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 97781-16-3(Hazardous Substances Data)

97781-16-3 Usage

Uses

Used in Pharmaceutical Analysis:
2-ACETOXYBENZOIC-3,4,5,6-D4 ACID is used as an internal standard for the quantification of aspirin in pharmaceutical analysis. It helps in accurate measurement and quantification of aspirin levels in various samples, ensuring the quality and efficacy of the drug.
Used in Quality Control:
In the pharmaceutical industry, 2-ACETOXYBENZOIC-3,4,5,6-D4 ACID is used for quality control purposes. It aids in the assessment of the purity and concentration of aspirin in drug formulations, ensuring that the final product meets the required standards and specifications.
Used in Research and Development:
2-ACETOXYBENZOIC-3,4,5,6-D4 ACID is utilized in research and development for the study of aspirin's pharmacological properties, mechanism of action, and potential applications. It serves as a valuable tool for scientists to investigate the effects of aspirin on various biological systems and to develop new drugs with improved efficacy and safety profiles.

Check Digit Verification of cas no

The CAS Registry Mumber 97781-16-3 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 9,7,7,8 and 1 respectively; the second part has 2 digits, 1 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 97781-16:
(7*9)+(6*7)+(5*7)+(4*8)+(3*1)+(2*1)+(1*6)=183
183 % 10 = 3
So 97781-16-3 is a valid CAS Registry Number.
InChI:InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i2D,3D,4D,5D

97781-16-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-acetyloxy-3,4,5,6-tetradeuteriobenzoic acid

1.2 Other means of identification

Product number -
Other names Aspro-d4

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:97781-16-3 SDS

97781-16-3Downstream Products

97781-16-3Relevant articles and documents

Efficient continuous-flow HD exchange reaction of aromatic nuclei in D2O/2-PrOH mixed solvent in a catalyst cartridge packed with platinum on carbon beads

Park, Kwihwan,Ito, Naoya,Yamada, Tsuyoshi,Sajiki, Hironao

supporting information, p. 600 - 605 (2021/03/29)

Herein, a continuous-flow deuteration methodology for various aromatic compounds is developed based on heterogeneous platinum-catalyzed hydrogen-deuterium exchange. The reaction entails the transfer of a substrate dissolved in a mixed solvent of 2-propanol and deuterium oxide into a catalyst cartridge packed with platinum on carbon beads (Pt/CB). Pt/ CB could be continuously used without significant deterioration of catalyst activity for at least 24 h. Deuteration proceeded within 60 s of the substrate solutions being passed through the Pt/CB layer in the Pt/CB-packed cartridge.

Preparation and analysis of deuterium-labeled aspirin: Application to pharmacokinetic studies

Pedersen,FitzGerald

, p. 188 - 192 (2007/10/02)

Inhibition of endogenous prostacyclin and thromboxane biosynthesis by aspirin is critically dose-dependent in humans. Gastrointestinal and hepatic hydrolysis may limit systemic availability of aspirin, especially in low doses, perhaps contributing to the

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