4-Chloro-1-(4-fluorophenyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid , CAS No.339096-24-1

CAS: 339096-24-1 Cat. No.: C960704 Peso molecular: 268.63 PubChem CID: 1486267

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1N2C(=O)C=C(C(=N2)C(=O)O)Cl)F
• IUPAC Name: 4-chloro-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylic acid
• InChIKey: MGDBPZUYXCHWGT-UHFFFAOYSA-N
• INCHI: 1S/C11H6ClFN2O3/c12-8-5-9(16)15(14-10(8)11(17)18)7-3-1-6(13)2-4-7/h1-5H,(H,17,18)
• Isómeros SMILES: C1=CC(=CC=C1N2C(=O)C=C(C(=N2)C(=O)O)Cl)F
• PubChem CID: 1486267
• Peso molecular: 268.63

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: Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organochlorides Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Halobenzene - Pyridazinone - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous halide - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen 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: 268.630 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 268.005 Da
• Monoisotopic Mass: 268.005 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 442.000
• 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