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7-[(4-Bromophenyl)methoxy]-4-methylchromen-2-one , CAS No.B668561

COA

Molecular Weight: 345.2
PubChem CID: 886539

In stock

Item Number

B668561

Grouped product items
SKU	Size	Availability	Price	Qty
B668561-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
B668561-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	7-[(4-bromobenzyl)oxy]-4-methyl-2H-chromen-2-one \| 7-[(4-bromophenyl)methoxy]-4-methylchromen-2-one \| CBMicro_031090 \| MixCom6_001394 \| Oprea1_862521 \| 7-[(4-bromophenyl)methoxy]-4-methyl-2H-chromen-2-one \| BDBM50259595 \| STL480936 \| AKOS001696227 \| BIM-0

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Coumarins and derivatives

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Coumarins and derivatives
Alternative Parents	1-benzopyrans Pyranones and derivatives Bromobenzenes Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Lactones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organic oxide - Organohalogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
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)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

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

MAOA Tclin Amine oxidase [flavin-containing] A (1 Activities)

Discover Target: MAOA

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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	7-[(4-bromophenyl)methoxy]-4-methylchromen-2-one
INCHI	InChI=1S/C17H13BrO3/c1-11-8-17(19)21-16-9-14(6-7-15(11)16)20-10-12-2-4-13(18)5-3-12/h2-9H,10H2,1H3
InChIKey	FVWAAOMTWGZPCD-UHFFFAOYSA-N
Smiles	CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)Br
Isomeric SMILES	CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)Br
Molecular Weight	345.2
Reaxy-Rn	26905357
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26905357&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	345.200 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	344.005 Da
Monoisotopic Mass	344.005 Da
Topological Polar Surface Area	35.500 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	412.000
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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