2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid - ≥97% , CAS No.189497-99-2

CAS: 189497-99-2 Cat. No.: O677777 PubChem CID: 2050138

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC2=C(N1)C=C(C=C2)C(=O)O
• IUPAC Name: 2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
• InChIKey: USNYVKDHRBGXCZ-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O3/c12-8-4-10-7-3-5(9(13)14)1-2-6(7)11-8/h1-3,10H,4H2,(H,11,12)(H,13,14)
• Isomeric SMILES: C1C(=O)NC2=C(N1)C=C(C=C2)C(=O)O
• Alternate CAS: 189497-99-2
• PubChem CID: 2050138

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
            • Level7 Alpha amino acid amides

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Secondary alkylarylamines Benzenoids Secondary carboxylic acid amides Lactams Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Secondary aliphatic/aromatic amine - Benzenoid - Carboxamide group - Lactam - Amino acid - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 192.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 192.053 Da
• Monoisotopic Mass: 192.053 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 267.000
• 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