MDL 72222 - ≥99% , CAS No.40796-97-2

CAS: 40796-97-2 Cat. No.: M275903 Molecular Weight: 314.21 EC Number: 637-013-1

GRADE & PURITY ≥99%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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.

Specifications

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

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.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504759821
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759821
• Canonical Smiles: CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
• IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate
• InChIKey: MNJNPLVXBISNSX-PBWFPOADSA-N
• 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?
• 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=

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

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.

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)

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 Ų
• 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