3(2H)-Pyridazinone， 4-chloro-5-methoxy-2-methyl- - ≥95% , CAS No.14628-57-0

CAS: 14628-57-0 Cat. No.: P769570 Molecular Weight: 174.59 EC Number: 100-695-1 PubChem CID: 2774938

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C(=O)C(=C(C=N1)OC)Cl
• IUPAC Name: 4-chloro-5-methoxy-2-methylpyridazin-3-one
• InChIKey: OGHGGBMXRUJBAF-UHFFFAOYSA-N
• INCHI: 1S/C6H7ClN2O2/c1-9-6(10)5(7)4(11-2)3-8-9/h3H,1-2H3
• Isomeric SMILES: CN1C(=O)C(=C(C=N1)OC)Cl
• PubChem CID: 2774938
• Molecular Weight: 174.59

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: Alkyl aryl ethers Aryl chlorides Vinylogous esters Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyridazinone - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous ester - Lactam - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 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

Chemical and Physical Properties

• Molecular Weight: 174.580 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.02 Da
• Monoisotopic Mass: 174.02 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 247.000
• 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