Endixaprine , CAS No.93181-85-2

CAS: 93181-85-2 Cat. No.: E1336486 Formule: C₁₅H₁₅Cl₂N₃O Poids moléculaire: 324.2

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Specifications

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Noms et identifiants

• Sourires canoniques: C1CN(CCC1O)C2=NN=C(C=C2)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 1-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperidin-4-ol
• InChIKey: COWWILCLLRVLSC-UHFFFAOYSA-N
• INCHI: 1S/C15H15Cl2N3O/c16-10-1-2-12(13(17)9-10)14-3-4-15(19-18-14)20-7-5-11(21)6-8-20/h1-4,9,11,21H,5-8H2
• Poids moléculaire: 324.2

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: Phenylpyridazines
• Alternative Parents: Dichlorobenzenes Dialkylarylamines Aminopyridazines Piperidines Imidolactams Aryl chlorides Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Dialkylarylamine - 1,3-dichlorobenzene - Aminopyridazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Piperidine - Heteroaromatic compound - Secondary alcohol - Azacycle - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 324.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 323.059 Da
• Monoisotopic Mass: 323.059 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 339.000
• 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