Etoricoxib Impurity 12 - ≥95% , CAS No.646459-41-8

CAS: 646459-41-8 Cat. No.: E1262156 Fórmula: C₂₁H₁₆ClN₃O₂S Peso molecular: 409.89 PubChem CID: 101752555

GRAU & PUREZA ≥95%

Storage

Room temperature

Shipped In

Normal

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC1=NC=C(C=C1)C2=NC3=NC=C(C=C3C=C2C4=CC=C(C=C4)S(=O)(=O)C)Cl

IUPAC Name

6-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)-1,8-naphthyridine

InChIKey

KMVNADBESBBLJC-UHFFFAOYSA-N

INCHI

1S/C21H16ClN3O2S/c1-13-3-4-15(11-23-13)20-19(10-16-9-17(22)12-24-21(16)25-20)14-5-7-18(8-6-14)28(2,26)27/h3-12H,1-2H3

SMILES isoméricas

CC1=NC=C(C=C1)C2=NC3=NC=C(C=C3C=C2C4=CC=C(C=C4)S(=O)(=O)C)Cl

PubChem CID

101752555

Peso molecular

409.89

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Phenylpyridines Naphthyridines Benzenesulfonyl compounds Methylpyridines Aryl chlorides Sulfones Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bipyridine - 3-phenylpyridine - Naphthyridine - Benzenesulfonyl group - Methylpyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Sulfone - Sulfonyl - Azacycle - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 409.900 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 409.065 Da
• Monoisotopic Mass: 409.065 Da
• Topological Polar Surface Area: 81.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 632.000
• 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