3-amino-8-methoxyquinoxalin-2(1H)-one - ≥95% , CAS No.659729-78-9

CAS: 659729-78-9 Cat. No.: A1020774 Molecular Weight: 191.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC2=C1NC(=O)C(=N2)N
• IUPAC Name: 3-amino-8-methoxy-1H-quinoxalin-2-one
• InChIKey: NAWBWSWMWIAHFG-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O2/c1-14-6-4-2-3-5-7(6)12-9(13)8(10)11-5/h2-4H,1H3,(H2,10,11)(H,12,13)
• Molecular Weight: 191.190

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Anisoles Aminopyrazines Alkyl aryl ethers Imidolactams Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Anisole - Alkyl aryl ether - Aminopyrazine - Pyrazine - Benzenoid - Imidolactam - Heteroaromatic compound - Lactam - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 191.190 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.069 Da
• Monoisotopic Mass: 191.069 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 277.000
• 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