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

CAS: 17254-80-7 Cat. No.: M1061599 Molecular Weight: 159.57 EC Number: 605-639-4 PubChem CID: 594330

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CN1C(=O)C(=C(C=N1)N)Cl
• PubChem CID: 594330
• Molecular Weight: 159.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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