4-Chloro-6-fluoroquinoline-3-carboxamide - ≥95% , CAS No.851973-26-7

CAS: 851973-26-7 Cat. No.: C972716 Peso molecular: 224.62 PubChem CID: 68819735

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=NC=C(C(=C2C=C1F)Cl)C(=O)N
• IUPAC Name: 4-chloro-6-fluoroquinoline-3-carboxamide
• InChIKey: KGVDBWZRNKFOEY-UHFFFAOYSA-N
• INCHI: 1S/C10H6ClFN2O/c11-9-6-3-5(12)1-2-8(6)14-4-7(9)10(13)15/h1-4H,(H2,13,15)
• Isómeros SMILES: C1=CC2=NC=C(C(=C2C=C1F)Cl)C(=O)N
• PubChem CID: 68819735
• Peso molecular: 224.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Chloroquinolines Pyridinecarboxylic acids and derivatives Aryl chlorides Aryl fluorides Benzenoids Vinylogous halides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Haloquinoline - Chloroquinoline - Pyridine carboxylic acid or derivatives - Aryl chloride - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous halide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 224.620 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 224.015 Da
• Monoisotopic Mass: 224.015 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 264.000
• 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