1,2,3,4,5,6-Hexahydroazepino[4,3-b]indole - ≥95% , CAS No.14362-51-7

CAS: 14362-51-7 Cat. No.: H1332711 Peso molecular: 186.25

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: C1CC2=C(CNC1)C3=CC=CC=C3N2
• IUPAC Name: 1,2,3,4,5,6-hexahydroazepino[4,3-b]indole
• InChIKey: RMXBKBFEKGCARG-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h1-2,4-5,13-14H,3,6-8H2
• Peso molecular: 186.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroloazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroloazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloazepines
• Alternative Parents: 3-alkylindoles Azepines Aralkylamines Benzenoids Pyrroles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloazepine - 3-alkylindole - Indole - Indole or derivatives - Aralkylamine - Azepine - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary amine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrroloazepines. These are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.
• 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: 186.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 186.116 Da
• Monoisotopic Mass: 186.116 Da
• Topological Polar Surface Area: 27.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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