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(3-Bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine , CAS No.B669200

COA

Molecular Weight: 272.14
PubChem CID: 16046239

In stock

Item Number

B669200

Grouped product items
SKU	Size	Availability	Price	Qty
B669200-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
B669200-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	TCB-2 \| (3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine \| CHEBI:91625 \| BDBM50194752 \| NCGC00167788-01 \| BRD-A31195449-004-01-9 \| Q27163455 \| (+/-)-(4-bromo-3,6-dimethoxybenzocyclobuten-1-yl)methylamine \| 1-(3-bromo-2,5-dimethoxyb

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol ethers
    - Subclass Anisoles

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Anisoles
Intermediate Tree Nodes	Not available
Direct Parent	Anisoles
Alternative Parents	Aralkylamines Alkyl aryl ethers Aryl bromides Organopnictogen compounds Organobromides Monoalkylamines Hydrocarbon derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Anisole - Alkyl aryl ether - Aralkylamine - Aryl bromide - Aryl halide - Ether - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
External Descriptors	Not available
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

Associated Targets(Human)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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	(3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine
INCHI	InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3
InChIKey	MPBCKKVERDTCEL-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C2=C1C(C2)CN)OC)Br
Isomeric SMILES	COC1=CC(=C(C2=C1C(C2)CN)OC)Br
Molecular Weight	272.14
Reaxy-Rn	10668073
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10668073&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	272.140 g/mol
XLogP3	0.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	271.021 Da
Monoisotopic Mass	271.021 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	227.000
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

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