1-methyl-2-oxo-1，2-dihydropyridine-4-carboxylicacid - ≥97% , CAS No.33972-97-3

CAS: 33972-97-3 Cat. No.: M133660 Molecular Weight: 153.135 EC Number: 820-317-5

GRADE & PURITY ≥97%

Synonyms

DTXSID20356132 | BB 0237061 | MFCD03701415 | J-504913 | 1-methylpyrid-2-one-4-carboxylic acid | AMY12074 | FS-2299 | SY045450 | 1-methyl-2-oxidanylidene-pyridine-4-carboxylic acid | AKOS000302867 | STK695157 | FT-0677882 | SCHEMBL1256450 | 1-Methyl-2-oxo-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID20356132 | BB 0237061 | MFCD03701415 | J-504913 | 1-methylpyrid-2-one-4-carboxylic acid | AMY12074 | FS-2299 | SY045450 | 1-methyl-2-oxidanylidene-pyridine-4-carboxylic acid | AKOS000302867 | STK695157 | FT-0677882 | SCHEMBL1256450 | 1-Methyl-2-oxo-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=CC(=CC1=O)C(=O)O
• IUPAC Name: 1-methyl-2-oxopyridine-4-carboxylic acid
• InChIKey: XUKWOJNDLIOXSC-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO3/c1-8-3-2-5(7(10)11)4-6(8)9/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CN1C=CC(=CC1=O)C(=O)O
• Molecular Weight: 153.135
• Reaxy-Rn: 128790
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128790&ln=

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 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 - Hydropyridine - Heteroaromatic compound - Lactam - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 153.140 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 153.043 Da
• Monoisotopic Mass: 153.043 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 265.000
• 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