Tematropium , CAS No.113932-41-5

CAS: 113932-41-5 Cat. No.: T650140 Formule: C₂₁H₃₁NO₈S Poids moléculaire: 457.54 PubChem CID: 23725042

Synonyms

Tematropium methylsulphate | TEMATROPIUM METHYLSULFATE | CDDD 3602 | 8-Azoniabicyclo(3.2.1)octane, 3-(3-ethoxy-1,3-dioxo-2-phenylpropoxy)-8,8-dimethyl-, endo-(+-)-, methyl sulfate | AKOS040732762 | Tematropium | AC-37095 | CHEBI:140113 | Q27255565 | Temat

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Tematropium (CDDD3602) is a soft anticholinergics.

In Vitro

Tematropium is a neurological agent. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Anticholinergics

Spécifications

Synonymes

Tematropium methylsulphate | TEMATROPIUM METHYLSULFATE | CDDD 3602 | 8-Azoniabicyclo(3.2.1)octane, 3-(3-ethoxy-1,3-dioxo-2-phenylpropoxy)-8,8-dimethyl-, endo-(+-)-, methyl sulfate | AKOS040732762 | Tematropium | AC-37095 | CHEBI:140113 | Q27255565 | Temat

Mécanismes biochimiques et physiologiques

Tematropium (CDDD3602) is a soft anticholinergics.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Sourires canoniques

CCOC(=O)C(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)[N+]3(C)C.COS(=O)(=O)[O-]

IUPAC Name

1-O-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-O-ethyl 2-phenylpropanedioate;methyl sulfate

InChIKey

YLMCBOIUJONUGH-JFHFZLIBSA-M

INCHI

1S/C20H28NO4.CH4O4S/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3;1-5-6(2,3)4/h5-9,15-18H,4,10-13H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/t15-,16+,17?,18?;

Isomères SMILES

CCOC(=O)C(C1=CC=CC=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)[N+]3(C)C.COS(=O)(=O)[O-]

CAS alternatif

113932-41-5

PubChem CID

23725042

Poids moléculaire

457.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Sulfuric acid monoesters Piperidines N-alkylpyrrolidines Dicarboxylic acids and derivatives Benzene and substituted derivatives Alkyl sulfates 1,3-dicarbonyl compounds Tetraalkylammonium salts Carboxylic acid esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Not available
• Substituents: Tropane alkaloid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Piperidine - Sulfuric acid monoester - Sulfate-ester - 1,3-dicarbonyl compound - N-alkylpyrrolidine - Alkyl sulfate - Sulfuric acid ester - Benzenoid - Tetraalkylammonium salt - Organic sulfuric acid or derivatives - Pyrrolidine - Quaternary ammonium salt - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 457.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 457.177 Da
• Monoisotopic Mass: 457.177 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 573.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

XLogP3

Foire aux questions

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 113932-41-5, the molecular formula is C21H31NO8S, and the molecular weight is 457.54 g/mol. InChIKey YLMCBOIUJONUGH-JFHFZLIBSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.