1,5,6-Trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid - ≥95% , CAS No.1082766-19-5

CAS: 1082766-19-5 Cat. No.: T1327020 Molecular Weight: 181.18 PubChem CID: 23587777

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(N(C(=O)C(=C1)C(=O)O)C)C
• IUPAC Name: 1,5,6-trimethyl-2-oxopyridine-3-carboxylic acid
• InChIKey: DWIQEQKBANFFBQ-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO3/c1-5-4-7(9(12)13)8(11)10(3)6(5)2/h4H,1-3H3,(H,12,13)
• Isomeric SMILES: CC1=C(N(C(=O)C(=C1)C(=O)O)C)C
• PubChem CID: 23587777
• Molecular Weight: 181.18

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 Pyridinones Methylpyridines Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acids Azacyclic 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 - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 181.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 181.074 Da
• Monoisotopic Mass: 181.074 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 339.000
• 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