The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
(R)-3-Allyl-6-bromo-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepinium , CAS No.R669101
Molecular Weight: 374.3
PubChem CID:
10452020
Basic Description
Synonyms
(R)-3-Allyl-6-bromo-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepinium | Biomol-NT_000064 | Lopac0_000216 | BPBio1_001353 | CHEBI:93064 | BDBM50004921 | CCG-204311 | SDCCGSBI-0050204.P002 | NCGC00162096-01 | NCGC00162096-02 | NCGC00162096-03 |
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzazepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzazepines
Alternative Parents
O-bromophenols M-bromophenols Azepines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Aryl bromides Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzazepine - 3-bromophenol - 2-bromophenol - Azepine - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Aryl bromide - Benzenoid - Aryl halide - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organobromide - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - 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)
Associated Targets(non-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
(5R)-9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
INCHI
InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2/t16-/m1/s1
InChIKey
KKZGFVAZUKHFAC-MRXNPFEDSA-N
Smiles
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Br
Isomeric SMILES
C=CCN1CCC2=C(C(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)O)Br
Molecular Weight
374.3
Reaxy-Rn
5855619
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5855619&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
374.300 g/mol
XLogP3
4.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
373.068 Da
Monoisotopic Mass
373.068 Da
Topological Polar Surface Area
43.700 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
399.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
