1-(4-Fluoroanilino)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid , CAS No.477868-44-3

CAS: 477868-44-3 Cat. No.: F990985 Molecular Weight: 262.24 PubChem CID: 1490606

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)C(=CN1NC2=CC=C(C=C2)F)C(=O)O
• IUPAC Name: 1-(4-fluoroanilino)-6-methyl-4-oxopyridine-3-carboxylic acid
• InChIKey: FRDXDNIJUZTSFA-UHFFFAOYSA-N
• INCHI: 1S/C13H11FN2O3/c1-8-6-12(17)11(13(18)19)7-16(8)15-10-4-2-9(14)3-5-10/h2-7,15H,1H3,(H,18,19)
• Isomeric SMILES: CC1=CC(=O)C(=CN1NC2=CC=C(C=C2)F)C(=O)O
• PubChem CID: 1490606
• Molecular Weight: 262.24

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 Phenylhydrazines Fluorobenzenes Methylpyridines Aryl fluorides Heteroaromatic compounds Vinylogous amides Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Phenylhydrazine - Methylpyridine - Dihydropyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - 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: 262.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 262.075 Da
• Monoisotopic Mass: 262.075 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 451.000
• 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