(4-Piperidin-1-ylbenzylidene)malononitrile - ≥97% , CAS No.66883-91-8

CAS: 66883-91-8 Cat. No.: P1347598 PubChem CID: 321778

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)C2=CC=C(C=C2)C=C(C#N)C#N
• IUPAC Name: 2-[(4-piperidin-1-ylphenyl)methylidene]propanedinitrile
• InChIKey: HLAGCEWHZAVNHG-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3/c16-11-14(12-17)10-13-4-6-15(7-5-13)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2
• Isómeros SMILES: C1CCN(CC1)C2=CC=C(C=C2)C=C(C#N)C#N
• CAS alternativo: 66883-91-8
• PubChem CID: 321778
• Número NSC: 275407

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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: 237.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.127 Da
• Monoisotopic Mass: 237.127 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 374.000
• 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