UK 14819 - ≥95% , CAS No.91147-46-5

CAS: 91147-46-5 Cat. No.: U996982 PubChem CID: 3086326

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Cl
• IUPAC Name: 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
• InChIKey: VJQWCCBDYLTRPZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
• Isomeri SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Cl
• CAS alternativo: 91147-46-5
• PubChem CID: 3086326
• Termini MeSH: UK 14819;UK-14819;UK14819

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Pyrazines Benzenoids Aryl chlorides Imidazolines Heteroaromatic compounds Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Aryl chloride - Aryl halide - Pyrazine - Benzenoid - Heteroaromatic compound - 2-imidazoline - Guanidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Carboximidamide - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 247.680 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.062 Da
• Monoisotopic Mass: 247.062 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 308.000
• 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