1H,2H,3H,4H,5H-pyrido[3,4-b][1,4]diazepine - ≥95% , CAS No.1384429-80-4

CAS: 1384429-80-4 Cat. No.: H944039 Peso molecular: 149.190 Número EC: 189-356-7

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: C1CNC2=C(C=NC=C2)NC1
• IUPAC Name: 2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine
• InChIKey: VBXBKSPNYLEUHJ-UHFFFAOYSA-N
• INCHI: 1S/C8H11N3/c1-3-10-7-2-5-9-6-8(7)11-4-1/h2,5-6,10-11H,1,3-4H2
• Peso molecular: 149.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridodiazepines
• Alternative Parents: Secondary alkylarylamines 1,4-diazepines Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido-para-diazepine - Secondary aliphatic/aromatic amine - Para-diazepine - Pyridine - Heteroaromatic compound - Azacycle - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridodiazepines. These are heterocyclic compounds containing a pyridine fused to a diazepine ring. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
• 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: 149.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 149.095 Da
• Monoisotopic Mass: 149.095 Da
• Topological Polar Surface Area: 37.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 127.000
• 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