3,9-Diazatricyclo[8.4.0.0,3,7]tetradeca-1(14),10,12-triene - ≥95% , CAS No.24919-43-5

CAS: 24919-43-5 Cat. No.: D1019454 Peso molecular: 188.270 Número EC: 112-975-0

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: C1CC2CNC3=CC=CC=C3CN2C1
• IUPAC Name: 6,6a,7,8,9,11-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine
• InChIKey: QZLFCLRNSOXWFA-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2/c1-2-6-12-10(4-1)9-14-7-3-5-11(14)8-13-12/h1-2,4,6,11,13H,3,5,7-9H2
• Peso molecular: 188.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Secondary alkylarylamines Aralkylamines N-alkylpyrrolidines Benzenoids Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Secondary aliphatic/aromatic amine - Aralkylamine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Organopnictogen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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: 188.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 188.131 Da
• Monoisotopic Mass: 188.131 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1