Ethyl 4-hydroxy-6-(trifluoromethyl)quinoline-2-carboxylate - ≥97% , CAS No.1352935-29-5

CAS: 1352935-29-5 Cat. No.: E954496 Molecular Weight: 285.220

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=O)C2=C(N1)C=CC(=C2)C(F)(F)F
• IUPAC Name: ethyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
• InChIKey: AMQBODLLZCGYAO-UHFFFAOYSA-N
• INCHI: 1S/C13H10F3NO3/c1-2-20-12(19)10-6-11(18)8-5-7(13(14,15)16)3-4-9(8)17-10/h3-6H,2H2,1H3,(H,17,18)
• Molecular Weight: 285.220

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Alpha amino acids and derivatives Pyridinecarboxylic acids Tetrahydropyridines Methylpyridines Fatty acid esters 2-halopyridines Benzenoids Alpha-branched alpha,beta-unsaturated ketones Vinylogous amides Heteroaromatic compounds Enones Enoate esters Acryloyl compounds Ketones Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Alpha-amino acid or derivatives - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - 2-halopyridine - Methylpyridine - Tetrahydropyridine - Fatty acid ester - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated ketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enone - Acryloyl-group - Ketone - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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