N-Desethyl Oxybutynin-dhydrochloride , CAS No.1173018-49-9

CAS: 1173018-49-9 Cat. No.: N1443480 Molecular Weight: 370.93 PubChem CID: 45359056

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

N-Desethyl Oxybutynin-d 5 (hydrochloride) is deuterium labeled N-Desethyl Oxybutynin hydrochloride. N-Desethyl Oxybutynin is the the active metabolite Oxybutynin. Oxybutynin is an anticholinergic agent that inhibits voltage-dependent K+ channels.

Specifications

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.

Names and Identifiers

• Canonical Smiles: CCNCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.Cl
• IUPAC Name: 4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrochloride
• InChIKey: DSWCYTSHCYXHGW-LUIAAVAXSA-N
• INCHI: 1S/C20H27NO3.ClH/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18;/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3;1H/i1D3,2D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])NCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.Cl
• PubChem CID: 45359056
• Molecular Weight: 370.93

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Tertiary alcohols Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Alcohol - Organooxygen compound - Organonitrogen compound - Aromatic alcohol - Hydrochloride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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