Methyldesphenylchloridazon - ≥95% , CAS No.17254-80-7

CAS: 17254-80-7 Cat. No.: M1061599 Fórmula: C₅H₆ClN₃O Peso molecular: 159.57 Número CE: 605-639-4 PubChem CID: 594330

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CN1C(=O)C(=C(C=N1)N)Cl

IUPAC Name

5-amino-4-chloro-2-methylpyridazin-3-one

InChIKey

XNSGCNYTNLWRKM-UHFFFAOYSA-N

INCHI

1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3

SMILES isoméricas

CN1C(=O)C(=C(C=N1)N)Cl

PubChem CID

594330

Peso molecular

159.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazinones
• Alternative Parents: Aminopyridazines Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyridazine - Pyridazinone - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyridazinones. These are compounds containing a pyridazine ring which bears a ketone.
• External Descriptors: organochlorine compound - primary arylamine - pyridazinone

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

Propriedades químicas e físicas

• Peso molecular: 159.570 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 159.02 Da
• Monoisotopic Mass: 159.02 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 233.000
• 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