2-Ethyl-6-fluoro-3-methylquinoline-4-carboxylic acid - ≥95% , CAS No.436096-49-0

CAS: 436096-49-0 Cat. No.: E957314 Peso molecular: 233.240

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: CCC1=C(C(=C2C=C(C=CC2=N1)F)C(=O)O)C
• IUPAC Name: 2-ethyl-6-fluoro-3-methylquinoline-4-carboxylic acid
• InChIKey: AWHXVGUEMADTRX-UHFFFAOYSA-N
• INCHI: 1S/C13H12FNO2/c1-3-10-7(2)12(13(16)17)9-6-8(14)4-5-11(9)15-10/h4-6H,3H2,1-2H3,(H,16,17)
• Peso molecular: 233.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Haloquinolines Pyridinecarboxylic acids Methylpyridines Benzenoids Aryl fluorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxylic acid - Haloquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methylpyridine - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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: 233.240 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 233.085 Da
• Monoisotopic Mass: 233.085 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• 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