Tranilast Sodium - ≥98% , CAS No.104931-56-8

CAS: 104931-56-8 Cat. No.: T768941 Molecular Weight: 349.3 PubChem CID: 23669590

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Sodium Tranilast is an anti-allergic compound.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)[O-])OC.[Na+]
• IUPAC Name: sodium;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
• InChIKey: KZGHWWBBHZLTTA-VRTOBVRTSA-M
• INCHI: 1S/C18H17NO5.Na/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22;/h3-11H,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1/b10-8+
• Isomeric SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)[O-])OC.[Na+]
• PubChem CID: 23669590
• Molecular Weight: 349.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-cinnamoylanthranilic acids
• Alternative Parents: Acylaminobenzoic acid and derivatives Dimethoxybenzenes Anilides Benzoic acids N-arylamides Styrenes Benzoyl derivatives Anisoles Phenoxy compounds Alkyl aryl ethers Vinylogous amides Carboxylic acid salts Secondary carboxylic acid amides Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-cinnamoylanthranilic acid - Acylaminobenzoic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Benzoic acid or derivatives - Benzoic acid - Anilide - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Styrene - N-arylamide - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Carbonyl group - Organic salt - Organic sodium salt - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-cinnamoylanthranilic acids. These are aromatic compounds containing a cinnamic acid conjugated to an anthranilic 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

• Molecular Weight: 349.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 349.093 Da
• Monoisotopic Mass: 349.093 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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