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

CAS: 325855-74-1 Cat. No.: E357559 分子式: C₁₈H₁₅ClN₂O₃S 分子量: 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

同義語

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

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥98%

名前と識別子

• パブケム・シド: 528769986
• カノニカル・スマイル: 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
• 異性体SMILES: CC1=[N+](C=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C)[O-]
• 分子量: 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
    • 分類 Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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