(E/Z)-Endoxifen - ≥98%(HPLC) , CAS No.110025-28-0

CAS: 110025-28-0 Cat. No.: E286966 Molecular Weight: 373.49 EC Number: 808-709-4

GRADE & PURITY ≥98%(HPLC)

Synonyms

BCP18474 | BS-41687 | 4OHNDtam | UNII-HB2U71MNOT | 4-[1-[4-[2-(METHYLAMINO)ETHOXY]PHENYL]-2-PHENYL-1-BUTENYL]PHENOL | Endoxifen, (E)- | Phenol, 4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)- | Q26998030 | Phenol,4-[1-[4-[2-(methylamino)ethoxy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description：

(E/Z)-Endoxifen is an active metabolite of tamoxifen produced by the sequential action of cytochrome P450 (CYP) isoforms, including CYP2D6. It is a strong anti-estrogen, as it has an approximately 100-fold greater affinity for estrogen receptors than tamoxifen. As the efficient conversion of tamoxifen to endoxifen depends on CYP2D6, polymorphisms in this CYP isoform can impact the effectiveness of TMX treatment.

Specifications

Synonyms

BCP18474 | BS-41687 | 4OHNDtam | UNII-HB2U71MNOT | 4-[1-[4-[2-(METHYLAMINO)ETHOXY]PHENYL]-2-PHENYL-1-BUTENYL]PHENOL | Endoxifen, (E)- | Phenol, 4-(1-(4-(2-(methylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)- | Q26998030 | Phenol, 4-[1-[4-[2-(methylamino)ethoxy

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Estrogen receptorα(ERα) ligand; potent antiestrogen. Metabolite oftamoxifen. Primary metabolite responsible for the effectiveness of tamoxifen in ER-positive breast cancer.

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.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194223
• Canonical Smiles: CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3
• IUPAC Name: 4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
• InChIKey: MHJBZVSGOZTKRH-OCOZRVBESA-N
• INCHI: 1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24+
• Isomeric SMILES: CC/C(=C(/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3
• Molecular Weight: 373.49
• Reaxy-Rn: 9655609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9655609&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Diphenylmethanes Phenylpropanes Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Secondary amine - Ether - Secondary aliphatic amine - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 37.35, Max Conc. mM: 100
• Molecular Weight: 373.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 373.204 Da
• Monoisotopic Mass: 373.204 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 467.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1