Tak-259 - ≥97% , CAS No.1192348-73-4

CAS: 1192348-73-4 Cat. No.: T1008836 Summenformel: C₁₄H₁₃Cl₂N₃O₃S Molekulargewicht: 374.200

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CS(=O)(=O)C1=C(C=C(C=C1)Cl)CN2C=C(C=C(C2=N)C(=O)N)Cl
• IUPAC Name: 5-chloro-1-[(5-chloro-2-methylsulfonylphenyl)methyl]-2-iminopyridine-3-carboxamide
• InChIKey: CVBJUEIAUOTXLV-UHFFFAOYSA-N
• INCHI: 1S/C14H13Cl2N3O3S/c1-23(21,22)12-3-2-9(15)4-8(12)6-19-7-10(16)5-11(13(19)17)14(18)20/h2-5,7,17H,6H2,1H3,(H2,18,20)
• Molekulargewicht: 374.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Ebene5 Pyridinecarboxamides
          • Ebene6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Benzenesulfonyl compounds Dihydropyridines Chlorobenzenes Imidolactams Aryl chlorides Vinylogous amides Sulfones Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Nicotinamide - Chlorobenzene - Dihydropyridine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Vinylogous amide - Sulfonyl - Sulfone - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 374.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 373.005 Da
• Monoisotopic Mass: 373.005 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 682.000
• 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