5-Aminosalicylic acid-d3 , CAS No.1309283-32-6

CAS: 1309283-32-6 Cat. No.: A649114 Molecular Weight: 156.15

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

5-Aminosalicylic acid-d 3 is the deuterium labeled 5-Aminosalicylic Acid. 5-Aminosalicylic acid (Mesalamine) acts as a specific PPARγ agonist and also inhibits p21-activated kinase 1 (PAK1) and NF-κB.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Biochemical and Physiological Mechanisms

5-Aminosalicylic acid-d 3 is the deuterium labeled 5-Aminosalicylic Acid. 5-Aminosalicylic acid (Mesalamine) acts as a specific PPARγ agonist and also inhibits p21-activated kinase 1 (PAK1) and NF-κB.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N)C(=O)O)O
• IUPAC Name: 3-amino-2,4,5-trideuterio-6-hydroxybenzoic acid
• InChIKey: KBOPZPXVLCULAV-CBYSEHNBSA-N
• INCHI: 1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1N)[2H])C(=O)O)O)[2H]
• Molecular Weight: 156.15
• Reaxy-Rn: 2090421
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2090421&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Salicylic acids Benzoic acids p-Aminophenols Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Amino acids Carboxylic acids Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid - P-aminophenol - Aminophenol - Benzoyl - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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