1-(4-Methoxyphenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid , CAS No.117034-73-8

CAS: 117034-73-8 Cat. No.: M984596 Peso molecular: 259.26 PubChem CID: 1489805

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)C(=CN1C2=CC=C(C=C2)OC)C(=O)O
• IUPAC Name: 1-(4-methoxyphenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
• InChIKey: PDQFOXVIQWLLSU-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO4/c1-9-7-13(16)12(14(17)18)8-15(9)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,17,18)
• Isómeros SMILES: CC1=CC(=O)C(=CN1C2=CC=C(C=C2)OC)C(=O)O
• PubChem CID: 1489805
• Peso molecular: 259.26

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 Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Methylpyridines Vinylogous amides Heteroaromatic compounds Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Dihydropyridine - Methylpyridine - Benzenoid - Monocyclic benzene moiety - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen 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: 259.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 259.084 Da
• Monoisotopic Mass: 259.084 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 444.000
• 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