Firocoxib (Standard) , CAS No.189954-96-9

CAS: 189954-96-9 Cat. No.: F1432409 Formula: C₁₇H₂₀O₅S Molecular Weight: 336.40 EC Number: 837-109-5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Firocoxib (Standard) is the analytical standard of Firocoxib. This product is intended for research and analytical applications. Firocoxib (ML 1785713) is a potent, selective and orally active COX-2 inhibitor with an IC 50 of 0.13 μM. Firocoxib shows 58-fold more selective for COX-2 than COX-1 (IC 50 of7.5 μM). Firocoxib has anti-inflammatory effects.

Specifications

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: CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C
• IUPAC Name: 3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
• InChIKey: FULAPETWGIGNMT-UHFFFAOYSA-N
• INCHI: 1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
• Isomeric SMILES: CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C
• Molecular Weight: 336.40

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Butenolides Sulfones Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - 2-furanone - Dihydrofuran - Sulfone - Sulfonyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carbonyl group - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• External Descriptors: sulfone - butenolide - cyclopropanes - enol ether

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