Isoxicam - 10mM in DMSO , CAS No.34552-84-6

CAS: 34552-84-6 Cat. No.: I423520 Molecular Weight: 335.34

GRADE & PURITY 10mM in DMSO

Synonyms

HMS2092P16 | N-(5-methyl-3-isoxazolyl)-4-hydroxy-2-methyl-2H-1,2-benzthiazine-3-carboxamide 1,1-dioxide | SBI-0051800.P002 | 2H-1,2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-, 1,1-dioxide | ISOXICAM [USAN] | NCGC00016829-03

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Isoxicam is a potent, orally active, nonsteroidal anti-inflammatory drug.

Specifications

Synonyms

HMS2092P16 | N-(5-methyl-3-isoxazolyl)-4-hydroxy-2-methyl-2H-1, 2-benzthiazine-3-carboxamide 1, 1-dioxide | SBI-0051800.P002 | 2H-1, 2-Benzothiazine-3-carboxamide, 4-hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-, 1, 1-dioxide | ISOXICAM [USAN] | NCGC00016829-03

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
• IUPAC Name: 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
• InChIKey: YYUAYBYLJSNDCX-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
• Isomeric SMILES: CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
• Molecular Weight: 335.34
• Reaxy-Rn: 577221
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=577221&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Alpha amino acids and derivatives Organosulfonamides Benzenoids 1,2-thiazines Vinylogous acids Isoxazoles Heteroaromatic compounds N-acylimines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzothiazine - Ortho-thiazine - Organosulfonic acid amide - Benzenoid - Azole - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Vinylogous acid - Heteroaromatic compound - N-acylimine - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: monocarboxylic acid amide - isoxazoles - benzothiazine

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

• Melt Point(°C): >240ºC
• Molecular Weight: 335.340 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 335.058 Da
• Monoisotopic Mass: 335.058 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 627.000
• 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: 1