2,3-Bis(bromomethyl)quinoxaline-6-carboxylic Acid , CAS No.32602-11-2

CAS: 32602-11-2 Cat. No.: B999453 Molecular Weight: 360.000 EC Number: 878-423-2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1C(=O)O)N=C(C(=N2)CBr)CBr
• IUPAC Name: 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid
• InChIKey: QGKACHNDUYVGLW-UHFFFAOYSA-N
• INCHI: 1S/C11H8Br2N2O2/c12-4-9-10(5-13)15-8-3-6(11(16)17)1-2-7(8)14-9/h1-3H,4-5H2,(H,16,17)
• Molecular Weight: 360.000

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: Heterocyclic fatty acids Halogenated fatty acids Pyrazines Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Heterocyclic fatty acid - Halogenated fatty acid - Fatty acyl - Fatty acid - Benzenoid - Pyrazine - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - 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: 360.000 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 359.893 Da
• Monoisotopic Mass: 357.895 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 291.000
• 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