(2R,6S)-2-Allyl-6-phenyl-1,2,3,6-tetrahydropyridine , CAS No.175478-20-3

CAS: 175478-20-3 Cat. No.: R1010112 Peso molecular: 199.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C=CC[C@@H]1CC=C[C@H](N1)C2=CC=CC=C2
• IUPAC Name: (2R,6S)-6-phenyl-2-prop-2-enyl-1,2,3,6-tetrahydropyridine
• InChIKey: XEDAFXCBQWHDQW-KGLIPLIRSA-N
• INCHI: 1S/C14H17N/c1-2-7-13-10-6-11-14(15-13)12-8-4-3-5-9-12/h2-6,8-9,11,13-15H,1,7,10H2/t13-,14+/m1/s1
• Peso molecular: 199.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Hydropyridines Benzene and substituted derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Benzenoid - Hydropyridine - Monocyclic benzene moiety - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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: 199.290 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 199.136 Da
• Monoisotopic Mass: 199.136 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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