1-(2-Chlorophenyl)-4-(3-chloropropyl)piperazine , CAS No.52536-36-4

CAS: 52536-36-4 Cat. No.: C1011330 Peso molecular: 273.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCCCl)C2=CC=CC=C2Cl
• IUPAC Name: 1-(2-chlorophenyl)-4-(3-chloropropyl)piperazine
• InChIKey: PBAAKGAUXSCJAY-UHFFFAOYSA-N
• INCHI: 1S/C13H18Cl2N2/c14-6-3-7-16-8-10-17(11-9-16)13-5-2-1-4-12(13)15/h1-2,4-5H,3,6-11H2
• Peso molecular: 273.200

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Chlorobenzenes Aryl chlorides Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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

Propiedades químicas y físicas

• Peso molecular: 273.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 272.085 Da
• Monoisotopic Mass: 272.085 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 217.000
• 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