(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetic acid - ≥98% , CAS No.676140-37-7

CAS: 676140-37-7 Cat. No.: M1317553 PubChem CID: 50742397

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=CC=CC=C2N(C1=O)CC(=O)O
• IUPAC Name: 2-(3-methyl-2-oxoquinoxalin-1-yl)acetic acid
• InChIKey: OCMDEPZGAWWZHH-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O3/c1-7-11(16)13(6-10(14)15)9-5-3-2-4-8(9)12-7/h2-5H,6H2,1H3,(H,14,15)
• Isómeros SMILES: CC1=NC2=CC=CC=C2N(C1=O)CC(=O)O
• PubChem CID: 50742397

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Alpha amino acids and derivatives Pyrazines Benzenoids Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinoxaline - Pyrazine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 218.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 218.069 Da
• Monoisotopic Mass: 218.069 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 351.000
• 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