(6-Chloro-(1,2,4)triazolo(4,3-b)pyridazin-3-yl)methanol - ≥95% , CAS No.1175301-94-6

CAS: 1175301-94-6 Cat. No.: C1330164 Peso molecular: 184.58 Número EC: 877-991-9 PubChem CID: 50990671

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=NN2C1=NN=C2CO)Cl
• IUPAC Name: (6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanol
• InChIKey: RDZXJFHVKJANKN-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN4O/c7-4-1-2-5-8-9-6(3-12)11(5)10-4/h1-2,12H,3H2
• Isómeros SMILES: C1=CC(=NN2C1=NN=C2CO)Cl
• PubChem CID: 50990671
• Peso molecular: 184.58

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 chlorides Triazoles Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridazine - Aryl chloride - Aryl halide - Pyridazine - Azole - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Alcohol - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen 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: 184.580 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 184.015 Da
• Monoisotopic Mass: 184.015 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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