Varespladib Sodium - ≥98% , CAS No.172733-42-5

CAS: 172733-42-5 Cat. No.: V1323875 PubChem CID: 23674730

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

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: CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)[O-])C(=O)C(=O)N.[Na+]
• IUPAC Name: sodium;2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetate
• InChIKey: XZZUHXILQXLTGV-UHFFFAOYSA-M
• INCHI: 1S/C21H20N2O5.Na/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13;/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25);/q;+1/p-1
• Isomeric SMILES: CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)[O-])C(=O)C(=O)N.[Na+]
• Alternate CAS: 172733-42-5,172732-68-2 (Varespladib)
• PubChem CID: 23674730
• MeSH Entry Terms: ((3-(aminooxoacetyl)-2-ethyl-1-(phenylmethyl)-1H-indol-4-yl)oxy)acetate;LY 315920;LY-315920;LY315920;LY315920-NA;S 5920;S-5920;varespladib;varespladib sodium

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: N-alkylindoles Indoles Phenol ethers Aryl ketones Alkyl aryl ethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic sodium salts Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - N-alkylindole - Indole - Indole or derivatives - Phenol ether - Aryl ketone - Alkyl aryl ether - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous amide - Carboxamide group - Carboxylic acid salt - Ketone - Primary carboxylic acid amide - Organic alkali metal salt - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic salt - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic sodium salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 402.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 402.119 Da
• Monoisotopic Mass: 402.119 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 596.000
• Isotope Atom Count: 0
• 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: 2

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