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MDL 72222 - ≥99%, high purity , CAS No.40796-97-2

COA

Grade & Purity:

≥99%

Cas Number: 40796-97-2
Molecular Weight: 314.21
PubChem CID: 671690
PubChem SID: 504759821

In stock

Item Number

M275903

Grouped product items
SKU	Size	Availability	Price
M275903-10mg	10mg	3	$117.90
M275903-25mg	25mg	3	$265.90
M275903-50mg	50mg	3	$477.90
M275903-100mg	100mg	2	$860.90
M275903-250mg	250mg	2	$1,935.90

Selective 5-HT 3 receptor antagonist

View related series

5-HT Receptor (264) Class A GPCR (4138) GPCR/G Protein (3172) Neuronal Signaling (3320)

Basic Description

Synonyms	Bemesetron (USAN/INN) \| BEMESETRON [USAN] \| Tocris-0640 \| Tox21_110293_1 \| NCGC00186619-01 \| CAS-40796-97-2 \| BEMESETRON [INN] \| AKOS040741307 \| Benzoic acid, 3,5-dichloro-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester \| D03073 \| Lopac-T-8160 \| NCG
Specifications & Purity	≥99%
Biochemical and Physiological Mechanisms	Selective 5-HT 3 receptor antagonist. Shows antiemetic effects in vivo. Suppresses voluntary ethanol consumption that is mediated by 5-HT 3 receptor in rats.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Note	Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.
Product Description	Application： It is most often used to study the role of SR-3. Studies suggest the blockade of SR-3 with may ameliorate beta-amyloid protein-induced neurotoxicity by interfering with the increase of Ca2+, and then by inhibiting glutamate release, generation of reactive oxygen species and caspase-3 activity. It is also used in the study of dopamine elevation in rats due to cocaine and amphetamine consumption.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	3-halobenzoic acids and derivatives Tropane alkaloids Benzoyl derivatives Dichlorobenzenes Piperidines Aryl chlorides N-alkylpyrrolidines Trialkylamines Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Organochlorides Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Tropane alkaloid - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Piperidine - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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

HTR3A Tclin 5-hydroxytryptamine receptor 3A (1 Activities)

Discover Target: HTR3A

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

Names and Identifiers

Pubchem Sid	504759821
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504759821
IUPAC Name	[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate
INCHI	InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
InChIKey	MNJNPLVXBISNSX-PBWFPOADSA-N
Smiles	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
Isomeric SMILES	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
Molecular Weight	314.21
Reaxy-Rn	21746977
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21746977&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Date	Item
I2202742	Certificate of Analysis	Jun 13, 2023	M275903
I2202744	Certificate of Analysis	Jun 13, 2023	M275903
I2202743	Certificate of Analysis	Jun 13, 2023	M275903
I2202741	Certificate of Analysis	Jun 13, 2023	M275903
I2202738	Certificate of Analysis	Jun 13, 2023	M275903

Chemical and Physical Properties

Solubility	Soluble in ethanol to 100 mM and in DMSO to 100 mM
Molecular Weight	314.200 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	313.064 Da
Monoisotopic Mass	313.064 Da
Topological Polar Surface Area	29.500 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	355.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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