Endoxifen E-isomer hydrochloride - ≥98% , CAS No.1197194-61-8

CAS: 1197194-61-8 Cat. No.: E412500 Molecular Weight: 409.95

GRADE & PURITY ≥98%

Synonyms

XXB19461 | 4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride | EX-A1161 | Endoxifen E-isomer HCl | Endoxifen E-isomer hydrochloride | (E)-4-(1-(4-(2-(Methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol hydrochloride |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

Endoxifen E-isomer hydrochloride (E-Endoxifen) is a tamoxifen metabolite and a potent selective estrogen response modifier (SERM).

Specifications

Synonyms

XXB19461 | 4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride | EX-A1161 | Endoxifen E-isomer HCl | Endoxifen E-isomer hydrochloride | (E)-4-(1-(4-(2-(Methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol hydrochloride |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Endoxifen E-isomer hydrochloride (E-Endoxifen) is a tamoxifen metabolite and a potent selective estrogen response modifier (SERM).

Storage

Store at -20°C, Argon charged

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%

Names and Identifiers

• Canonical Smiles: CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3.Cl
• IUPAC Name: 4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
• InChIKey: RPFIMPDXTABYCN-QREUMGABSA-N
• INCHI: 1S/C25H27NO2.ClH/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;1H/b25-24+
• Isomeric SMILES: CC/C(=C(/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3.Cl
• Molecular Weight: 409.95
• Reaxy-Rn: 23428239
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23428239&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 Hydrochlorides 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 - Hydrocarbon derivative - Hydrochloride - 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 409.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 409.181 Da
• Monoisotopic Mass: 409.181 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 29
• 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: 2

XLogP3