5-(3-Chloropropanoyl)-10,11-dihydro-5H-dibenzo[b,f]azepine , CAS No.19054-67-2

CAS: 19054-67-2 Cat. No.: C1328703 Peso molecular: 285.78 PubChem CID: 606961

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CCCl
• IUPAC Name: 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
• InChIKey: CBHZSZTVGIGNRU-UHFFFAOYSA-N
• INCHI: 1S/C17H16ClNO/c18-12-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-8H,9-12H2
• Isómeros SMILES: C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CCCl
• PubChem CID: 606961
• Peso molecular: 285.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Azepines Benzenoids Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Azepine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon 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: 285.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 285.092 Da
• Monoisotopic Mass: 285.092 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 322.000
• 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