Desmethylene paroxetine hydrochloride , CAS No.1394861-12-1

CAS: 1394861-12-1 Cat. No.: D1443609 Molecular Weight: 353.82 PubChem CID: 71315739

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Desmethylene paroxetine hydrochloride is a major urinary metabolite of Paroxetine. Paroxetine is a potent serotonin reuptake inhibitor.

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: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC(=C(C=C3)O)O.Cl
• IUPAC Name: 4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]benzene-1,2-diol;hydrochloride
• InChIKey: GIPUDSSHAJOHQK-LINSIKMZSA-N
• INCHI: 1S/C18H20FNO3.ClH/c19-14-3-1-12(2-4-14)16-7-8-20-10-13(16)11-23-15-5-6-17(21)18(22)9-15;/h1-6,9,13,16,20-22H,7-8,10-11H2;1H/t13-,16-;/m0./s1
• Isomeric SMILES: C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC(=C(C=C3)O)O.Cl
• PubChem CID: 71315739
• Molecular Weight: 353.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: 4-alkoxyphenols Phenoxy compounds Phenol ethers Catechols Fluorobenzenes Aralkylamines Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Dialkylamines Azacyclic compounds Organofluorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - 4-alkoxyphenol - Phenoxy compound - Catechol - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Fluorobenzene - Phenol - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azacycle - Secondary aliphatic amine - Ether - Secondary amine - Organic oxygen compound - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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