Acetylsalicylic Acid-d3 - BioReagent,≥98%,≥98 atom% D , CAS No.921943-73-9

CAS: 921943-73-9 Cat. No.: A304976 Molecular Weight: 183.18 EC Number: 804-650-3

GRADE & PURITY BioReagent, ≥98%,≥98 atom% D

Synonyms

2-(2,2,2-trideuterioacetyl)oxybenzoic acid | Trideuteriomethylaspirin | Acetylsalicylic Acid;ASA | MS-22975 | 2-(Acetyl-2,2,2-d3-oxy)-benzoic Acid | 2-[(2,2,2-?H?)acetyloxy]benzoic acid | UNII-7F6Y89636M | A935842 | Aspirin-d3 | 7F6Y89636M | Q27268193 | 2

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Aspirin-d3 is a deuterated derivative of acetylsalicylic acid. Acetylsalicylic acid is an irreversible inhibitor of cyclooxygenase COX-1 and COX-2, with IC50 values of 5 μg/mL and 210 μg/mL respectively. Aspirin induces cell apoptosis. It can inhibit the activation of NF-κB. It also inhibits platelet prostaglandin synthetase and can prevent coronary and cerebrovascular thrombosis.

Specifications

Synonyms

2-(2, 2, 2-trideuterioacetyl)oxybenzoic acid | Trideuteriomethylaspirin | Acetylsalicylic Acid;ASA | MS-22975 | 2-(Acetyl-2, 2, 2-d3-oxy)-benzoic Acid | 2-[(2, 2, 2-?H?)acetyloxy]benzoic acid | UNII-7F6Y89636M | A935842 | Aspirin-d3 | 7F6Y89636M | Q27268193 | 2

Specifications & Purity

BioReagent, ≥98%, ≥98 atom% D

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

BioReagent

Action Type

INHIBITOR

Purity

≥98%, ≥98 atom% D

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC=CC=C1C(=O)O
• IUPAC Name: 2-(2,2,2-trideuterioacetyl)oxybenzoic acid
• InChIKey: BSYNRYMUTXBXSQ-FIBGUPNXSA-N
• INCHI: 1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)OC1=CC=CC=C1C(=O)O
• Alternate CAS: 50-78-2（unlabelled）
• Molecular Weight: 183.18
• Reaxy-Rn: 779271
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=779271&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Acylsalicylic acids and derivatives
              • Level8 Acylsalicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives
• Direct Parent: Acylsalicylic acids
• Alternative Parents: Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylsalicylic acid - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 183.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.061 Da
• Monoisotopic Mass: 183.061 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1