153004-31-0

Basic information

• Product Name: (7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol
• Synonyms: (7R,8R,9S,13S,14S,17S)-13-Methyl-7-(9-((4,4,5,5,5-pentafluoropentyl)thio)nonyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;(7α,17β)-7-{[9-(4,4,5,5,5-Pentafluoropentyl)thio]nonyl}eatra-1,3,5(10)-triene-3,17-diol;(7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)Thio]Nonyl]-Estra-1,3,5(10)-Triene-3,1;(7R,8R,9S,13S,14S,17S)-13-Methyl-7-(9-((4,4,5,5,5-pentafluoropentyl)thio)nonyl)-7,8,9,11,12,13;(7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol;(7R,8R,9S,13S,14S,17S)-13-Methyl-7-(4-(4,4,5,5,5-pentafluoropentylthio)butyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;Estra-1,3,5(10)-triene-3,17-diol,7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-,(7a,17b)-;(7R,8R,9S,13S,14S,17S)-13-Methyl-7-(9-((4,4,5,5,5-pentafluoropentyl)thio)nonyl) -7,8,9,11,12,13,1
• CAS NO: 153004-31-0
• Molecular Formula: C₃₂H₄₇F₅O₂S
• Molecular Weight: 590.77
• Mol File: 153004-31-0.mol
• Article Data: 15

Chemical Properties

• Boiling Point: 622.105 °C at 760 mmHg
• Flash Point: 330.037 °C
• Appearance: /
• Density: 1.159
• Storage Temp.: 2-8°C
• PKA: 10.27±0.70(Predicted)
• CAS DataBase Reference: (7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol(CAS DataBase Reference)
• NIST Chemistry Reference: (7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol(153004-31-0)
• EPA Substance Registry System: (7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol(153004-31-0)

Safety Data

• Hazardous Substances Data: 153004-31-0(Hazardous Substances Data)

Usage

General Description

The chemical compound "(7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol" is a synthetic estrogen derivative that belongs to the family of nonsteroidal selective estrogen receptor modulators (SERMs). It is a potent and selective agonist for the estrogen receptor alpha, with potential applications in the treatment of hormone-sensitive cancers such as breast cancer. (7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol has been studied for its ability to induce apoptosis in estrogen receptor-positive breast cancer cells and inhibit the proliferation of cancer cells. It also has potential as a therapy for osteoporosis and postmenopausal symptoms. The chemical structure of this compound includes a nonyl-thio chain and a pentafluoropentyl substituent, contributing to its specific binding and activity at the estrogen receptor.

Upstream product

• 875573-67-4 7α-(9-bromononyl)estra-1,3,5(10)-triene-3,17β-diol 
• 148757-88-4 4,4,5,5,5-pentafluoropentane-1-thiol 
• 875573-66-3 (+)-(7α)-[9-bromononyl]estra-1,3,5(10)-triene-3-ol-17β-yl acetate 
• 160598-75-4 1-(acetylsulfanyl)-4,4,5,5,5-pentafluoropentane 
• 89359-54-6 9-bromo-1-nonene 
• 2590-41-2 6-dehydro-19-nortestosterone acetate 
• 875573-63-0 (+)-3-oxo-(7α)-[9-bromononyl]estr-4-en-17β-ylacetate 
• 875573-60-7 7α-[9-(tert-butyldimethylsiloxy)nonyl]estr-4-ene-17β-acetate-3-one 
• 149051-24-1 ω-bromononanyl dimethyl-tert-butylsilyl ether 
• 862700-62-7 methanesulfonic acid 9-(4,4,5,5,5-pentafluoro-pentyl-sulfanyl)-nonyl ester 
• 76334-30-0 9-iodononan-1-ol 
• 55362-80-6 9-bromononan-1-ol 
• 862700-63-8 1-iodo-9-(4,4,5,5,5-pentafluoro-pentylsulfanyl)-nonane 

Downstream Products

• 129453-61-8 fulvestrant 

Relevant articles and documents

An Efficient Regioselective Preparation of Fulvestrant

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Processes and intermediates for preparing fulvestrant

The present invention provides a method and an intermediate for preparing fulvestrant, and relates to a method for preparing fulvestrant, and an intermediate (5) of fulvestrant, and a synthetic methodthereof. The method provided by the invention can be used for obtaining high-purity fulvestrant, and is suitable for industrial mass production.

Fulvestrant preparation method

The invention provides a new fulvestrant synthesis method, which has characteristics of mild reaction condition, simple route and high yield and high purity of each reaction intermediate, can obtain high-purity fulvestrant through re-crystallization without column chromatography, and is suitable for industrial production. The specific technical scheme of the present invention comprises that a compound represented by a formula I and a reagent are subjected to a halogenation reaction in a solvent to generate a compound represented by a formula II; the compound represented by the formula II and thiourea are subjected to a reflux reaction in a solvent to generate a compound represented by a formula III; the compound represented by the formula III and a compound represented by a formula IV aresubjected to a nucleophilic substitution reaction and a hydrolysis reaction in an alkali solution and an organic solvent to generate a compound represented by a formula V; and the compound representedby the formula V is oxidized with an acetic acid hydrogen peroxide oxidation system in a solvent to obtain fulvestrant.