Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate - ≥95% , CAS No.391-02-6

CAS: 391-02-6 Cat. No.: E170083 Peso molecular: 285.22 Número EC: 206-871-5

GRADE & PURITY ≥95%

Synonyms

AKOS000119871 | Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate | MFCD01080777 | DTXSID50192343 | ethyl 4-hydroxy-7-(trifluoromethyl)-3-quinolinecarboxylate | ethyl 4-hydroxy-7-trifluoromethylquinoline-3-carboxylate | SR-01000432011-1 | ethyl 4-o

Storage

Room temperature

Shipped In

Normal

Descripción general

Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate, a heterocyclic building block, is a quinoline derivative.These derivatives have antiseptic, antipyretic and antiperiodic action and possess various pharmacological applications.

Specifications

Sinónimos

AKOS000119871 | Ethyl 4-hydroxy-7-trifluoromethyl-3-quinolinecarboxylate | MFCD01080777 | DTXSID50192343 | ethyl 4-hydroxy-7-(trifluoromethyl)-3-quinolinecarboxylate | ethyl 4-hydroxy-7-trifluoromethylquinoline-3-carboxylate | SR-01000432011-1 | ethyl 4-o

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488187035
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187035
• Sonrisas canónicas: CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2)C(F)(F)F
• IUPAC Name: ethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
• InChIKey: YHUWNMJUAZJACG-UHFFFAOYSA-N
• INCHI: 1S/C13H10F3NO3/c1-2-20-12(19)9-6-17-10-5-7(13(14,15)16)3-4-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
• Isómeros SMILES: CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2)C(F)(F)F
• WGK Alemania: 3
• Peso molecular: 285.22
• Reaxy-Rn: 10683050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10683050&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Pyridinecarboxylic acids Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): >300 °C
• Peso molecular: 285.220 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 285.061 Da
• Monoisotopic Mass: 285.061 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 445.000
• 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