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.

Account

Settings

Language

྾

Home
Small Molecules & Compound Libraries
3-Allyl-2,3,4,5-tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine , CAS No.104422-04-0

Skip to the end of the images gallery

Skip to the beginning of the images gallery

3-Allyl-2,3,4,5-tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine , CAS No.104422-04-0

COA

Cas Number: 104422-04-0
Molecular Weight: 295.4
PubChem CID: 1241

In stock

Item Number

A667771

Grouped product items
SKU	Size	Availability	Price	Qty
A667771-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
A667771-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	Skf-77434 \| SKF 77434 \| SK&F 77434 \| 3-Allyl-2,3,4,5-tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine \| XA99M7XZR5 \| 1H-3-Benzazepine-7,8-diol,2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)- \| CHEBI:63988 \| 3-allyl-1-phenyl-2,3,4,5-tetrahydro-1h-3-benzaz

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzazepines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzazepines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzazepines
Alternative Parents	Azepines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzazepine - Azepine - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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	tertiary amino compound - catechols - benzazepine
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

Product Properties

ALogP	3.6

Associated Targets(Human)

DRD1 Tclin D(1A) dopamine receptor (1 Activities)

Discover Target: DRD1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SH-SY5Y (11521 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Saccharomyces cerevisiae (19171 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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	5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
INCHI	InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2
InChIKey	QBUVZVXIRYFENV-UHFFFAOYSA-N
Smiles	C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O
Isomeric SMILES	C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O
Molecular Weight	295.4
Reaxy-Rn	1546935
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1546935&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	295.400 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	295.157 Da
Monoisotopic Mass	295.157 Da
Topological Polar Surface Area	43.700 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	366.000
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration

Reviews

Shall we send you a message when we have discounts available?

Remind me later

Thank you! Please check your email inbox to confirm.

Oops! Notifications are disabled.