6-Bromo-[1,2,4]triazolo[4,3-b]pyridazine - ≥97% , CAS No.115127-23-6

CAS: 115127-23-6 Cat. No.: B189818 Peso molecular: 199.01

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504767548
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767548
• Sonrisas canónicas: C1=CC(=NN2C1=NN=C2)Br
• IUPAC Name: 6-bromo-[1,2,4]triazolo[4,3-b]pyridazine
• InChIKey: PLKMDCDKXTVNBB-UHFFFAOYSA-N
• INCHI: 1S/C5H3BrN4/c6-4-1-2-5-8-7-3-10(5)9-4/h1-3H
• Isómeros SMILES: C1=CC(=NN2C1=NN=C2)Br
• Peso molecular: 199.01
• Reaxy-Rn: 6192576
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6192576&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazolopyridazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazolopyridazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridazines
• Alternative Parents: Pyridazines and derivatives Aryl bromides Triazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridazine - Pyridazine - Aryl halide - Aryl bromide - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triazolopyridazines. These are polycyclic compounds containing a triazole fused to a pyridazine. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridazine is a six-membered aromatic ring with two adjacent nitrogen atoms, and for carbon atoms.
• 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: 199.010 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 197.954 Da
• Monoisotopic Mass: 197.954 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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