Rofecoxib-d , CAS No.544684-93-7

CAS: 544684-93-7 Cat. No.: R1432736 PubChem CID: 11681277

Storage

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Overview

Rofecoxib-d 5 is the deuterium labeled Rofecoxib. Rofecoxib is a potent, specific and orally active COX-2 inhibitor , with IC50s of 26 and 18 nM for human COX-2 in human osteosarcoma cells and Chinese hamster ovary cells, with a 1000-fold selectivity for COX-2 over human COX-1 (IC50 > 50 μM in U937 cells and > 15 μM in Chinese hamster ovary cells).

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: CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
• IUPAC Name: 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one
• InChIKey: RZJQGNCSTQAWON-VIQYUKPQSA-N
• INCHI: 1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3/i2D,3D,4D,5D,6D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(COC2=O)C3=CC=C(C=C3)S(=O)(=O)C)[2H])[2H]
• Alternate CAS: 544684-93-7
• PubChem CID: 11681277

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzenesulfonyl compounds Butenolides Sulfones Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Benzenesulfonyl group - Monocyclic benzene moiety - 2-furanone - Benzenoid - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Sulfonyl - Sulfone - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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