6-Chloro-4-ethylpyridazin-3(2H)-one - ≥97% , CAS No.61404-49-7

CAS: 61404-49-7 Cat. No.: C726704 Peso molecular: 158.58 PubChem CID: 12338793

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Propiedades del producto

• ALogP: 1.1

Nombres e identificadores

• Sonrisas canónicas: CCC1=CC(=NNC1=O)Cl
• IUPAC Name: 3-chloro-5-ethyl-1H-pyridazin-6-one
• InChIKey: NBIASXYTWHFPCI-UHFFFAOYSA-N
• INCHI: 1S/C6H7ClN2O/c1-2-4-3-5(7)8-9-6(4)10/h3H,2H2,1H3,(H,9,10)
• Isómeros SMILES: CCC1=CC(=NNC1=O)Cl
• PubChem CID: 12338793
• Peso molecular: 158.58

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazinones
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridazinone - Aryl halide - Aryl chloride - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: 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: 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: 158.580 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 158.025 Da
• Monoisotopic Mass: 158.025 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 220.000
• 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