1,3-Benzodioxol-5-yl[4-(3-chlorophenyl)piperazin-1-yl]methanone , CAS No.314023-25-1

CAS: 314023-25-1 Cat. No.: B1232618 Peso molecular: 344.8

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)C3=CC4=C(C=C3)OCO4
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-(3-chlorophenyl)piperazin-1-yl]methanone
• InChIKey: ZEIRMDOGVJTSDH-UHFFFAOYSA-N
• INCHI: 1S/C18H17ClN2O3/c19-14-2-1-3-15(11-14)20-6-8-21(9-7-20)18(22)13-4-5-16-17(10-13)24-12-23-16/h1-5,10-11H,6-9,12H2
• Peso molecular: 344.8

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 Benzodioxoles Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzodioxole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Oxacycle - Carboxylic acid derivative - Azacycle - Acetal - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic 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: 344.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 344.093 Da
• Monoisotopic Mass: 344.093 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 456.000
• 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