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8-Bromo-2，3，4，5-tetrahydro-1H-benzo[c]azepine - ≥97%, high purity , CAS No.223915-77-3
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzazepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzazepines
Alternative Parents
Azepines Aralkylamines Benzenoids Aryl bromides Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzazepine - Azepine - Aralkylamine - Benzenoid - Aryl halide - Aryl bromide - Secondary amine - Secondary aliphatic amine - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered 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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine
INCHI
InChI=1S/C10H12BrN/c11-10-4-3-8-2-1-5-12-7-9(8)6-10/h3-4,6,12H,1-2,5,7H2
InChIKey
QDGYYHVMHIRDNT-UHFFFAOYSA-N
Smiles
C1CC2=C(CNC1)C=C(C=C2)Br
Isomeric SMILES
C1CC2=C(CNC1)C=C(C=C2)Br
PubChem CID
44363154
Molecular Weight
226.12
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
226.110 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
225.015 Da
Monoisotopic Mass
225.015 Da
Topological Polar Surface Area
12.000 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
149.000
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
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