1-(3,4-Difluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid , CAS No.242797-29-1

CAS: 242797-29-1 Cat. No.: D1066726 Peso molecular: 265.21 PubChem CID: 2764857

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1CN2C=C(C=CC2=O)C(=O)O)F)F
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
• InChIKey: OQDASTILPYZJIH-UHFFFAOYSA-N
• INCHI: 1S/C13H9F2NO3/c14-10-3-1-8(5-11(10)15)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19)
• Isómeros SMILES: C1=CC(=C(C=C1CN2C=C(C=CC2=O)C(=O)O)F)F
• PubChem CID: 2764857
• Peso molecular: 265.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Pyridinones Fluorobenzenes Aryl fluorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Fluorobenzene - Pyridinone - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organopnictogen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 265.210 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 265.055 Da
• Monoisotopic Mass: 265.055 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 447.000
• 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