Lorcinadol , CAS No.104719-71-3

CAS: 104719-71-3 Cat. No.: L1002553 Fórmula: C₁₇H₁₉ClN₄ Peso molecular: 314.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1C/C=C/C2=CC=CC=C2)C3=NN=C(C=C3)Cl
• IUPAC Name: 3-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridazine
• InChIKey: NCPBMOFVRBEVJY-QPJJXVBHSA-N
• INCHI: 1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/b7-4+
• Peso molecular: 314.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Styrenes Dialkylarylamines N-alkylpiperazines Aminopyridazines Imidolactams Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Styrene - Dialkylarylamine - Aminopyridazine - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Imidolactam - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Propiedades químicas y físicas

• Peso molecular: 314.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 314.13 Da
• Monoisotopic Mass: 314.13 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 349.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1