4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylic acid - ≥97% , CAS No.24667-09-2

CAS: 24667-09-2 Cat. No.: D680533 Peso molecular: 167.17 Número EC: 833-291-5 PubChem CID: 247444

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C(=O)N1)C(=O)O)C
• IUPAC Name: 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylic acid
• InChIKey: IBXQMVFDHWEASI-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-4-3-5(2)9-7(10)6(4)8(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
• Isómeros SMILES: CC1=CC(=C(C(=O)N1)C(=O)O)C
• PubChem CID: 247444
• Peso molecular: 167.17

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 Methylpyridines Vinylogous amides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Pyridinone - Methylpyridine - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 167.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 312.000
• 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