(4,6-dimethyl-3-nitro-2-oxopyridin-1(2H)-yl)acetic acid - ≥97% , CAS No.367454-82-8

CAS: 367454-82-8 Cat. No.: D1345101 PubChem CID: 614645

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=O)N1CC(=O)O)[N+](=O)[O-])C
• IUPAC Name: 2-(4,6-dimethyl-3-nitro-2-oxopyridin-1-yl)acetic acid
• InChIKey: DHPOXPMQHNJROT-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O5/c1-5-3-6(2)10(4-7(12)13)9(14)8(5)11(15)16/h3H,4H2,1-2H3,(H,12,13)
• Isomeric SMILES: CC1=CC(=C(C(=O)N1CC(=O)O)[N+](=O)[O-])C
• PubChem CID: 614645

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Nitroaromatic compounds Pyridinones Dihydropyridines Methylpyridines Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Nitroaromatic compound - Dihydropyridine - Methylpyridine - Pyridinone - Hydropyridine - Pyridine - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 226.190 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 226.059 Da
• Monoisotopic Mass: 226.059 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 430.000
• 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