Etoricoxib N1′-Oxide - Moligand™,≥98% , CAS No.325855-74-1

CAS: 325855-74-1 Cat. No.: E357559 Molecular Weight: 374.84

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-{5-Chloro-3-[4-(methanesulfonyl)phenyl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine | 5-Chloranyl-2-(6-methyl-1-oxidanidyl-pyridin-1-ium-3-yl)-3-(4-methylsulfonylphenyl)pyridine | DTXSID50658090 | C74662 | Etoricoxib N1 inverted exclamation mark -Ox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-{5-Chloro-3-[4-(methanesulfonyl)phenyl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine | 5-Chloranyl-2-(6-methyl-1-oxidanidyl-pyridin-1-ium-3-yl)-3-(4-methylsulfonylphenyl)pyridine | DTXSID50658090 | C74662 | Etoricoxib N1 inverted exclamation mark -Ox

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=[N+](C=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C)[O-]
• IUPAC Name: 5-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-3-(4-methylsulfonylphenyl)pyridine
• InChIKey: KMLFAHIIJSUUPX-UHFFFAOYSA-N
• INCHI: 1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3
• Isomeric SMILES: CC1=[N+](C=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C)[O-]
• Molecular Weight: 374.84
• Reaxy-Rn: 8709725
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8709725&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Phenylpyridines Benzenesulfonyl compounds Methylpyridines Pyridinium derivatives Aryl chlorides Sulfones Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - 3-phenylpyridine - Benzenesulfonyl group - Methylpyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridinium - Heteroaromatic compound - Sulfonyl - Sulfone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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

Associated Targets(Human)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 374.800 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 374.049 Da
• Monoisotopic Mass: 374.049 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 545.000
• 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