(4aS，7aS)-6-Benzyloctahydro-1H-pyrrolo[3，4-b]pyridine - ≥95% , CAS No.151213-39-7

CAS: 151213-39-7 Cat. No.: B710586 Número EC: 425-930-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC2CN(CC2NC1)CC3=CC=CC=C3
• IUPAC Name: (4aS,7aS)-6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
• InChIKey: AFYZAHZKOFBVLE-UONOGXRCSA-N
• INCHI: 1S/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2/t13-,14+/m0/s1
• Isómeros SMILES: C1C[C@H]2CN(C[C@H]2NC1)CC3=CC=CC=C3
• CAS alternativo: 151213-39-7
• Reaxy-Rn: 13676236
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13676236&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Pyridines and derivatives Piperidines N-alkylpyrrolidines Trialkylamines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Piperidine - Pyridine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Secondary amine - Secondary aliphatic amine - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 216.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 216.163 Da
• Monoisotopic Mass: 216.163 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 223.000
• 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