Ethyl 4-hydroxy-6-(trifluoromethyl)nicotinate - ≥95% , CAS No.1269292-28-5

CAS: 1269292-28-5 Cat. No.: E1037647 Molecular Weight: 235.160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CNC(=CC1=O)C(F)(F)F
• IUPAC Name: ethyl 4-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
• InChIKey: JVONRNVUWMRJOK-UHFFFAOYSA-N
• INCHI: 1S/C9H8F3NO3/c1-2-16-8(15)5-4-13-7(3-6(5)14)9(10,11)12/h3-4H,2H2,1H3,(H,13,14)
• Molecular Weight: 235.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Cyclic ketones Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Cyclic ketone - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 235.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 235.046 Da
• Monoisotopic Mass: 235.046 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 382.000
• 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