Ospemifene

Base Information

• Chemical Name: Ospemifene
• CAS No.: 128607-22-7
• Molecular Formula: C24H23 Cl O2
• Molecular Weight: 378.898
• European Community (EC) Number: 664-452-6
• UNII: B0P231ILBK
• DSSTox Substance ID: DTXSID101025426
• Nikkaji Number: J385.176A,J501.141H
• Wikipedia: Ospemifene
• Wikidata: Q7107372
• NCI Thesaurus Code: C76958
• RXCUI: 1370971
• Pharos Ligand ID: NT8WQY86H2HD
• Metabolomics Workbench ID: 66337
• ChEMBL ID: CHEMBL2105395
• Mol file: 128607-22-7.mol

Synonyms:FC-1271a;Ospemifene;Osphena;Senshio;Z-2-(4-(4-chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol

Chemical Property of Ospemifene

Chemical Property:

• Vapor Pressure: 1.08E-12mmHg at 25°C
• Boiling Point: 544.6°C at 760 mmHg
• PKA: 14.26±0.10(Predicted)
• Flash Point: 283.2°C
• PSA: 29.46000
• Density: 1.166g/cm³
• LogP: 5.64570
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble20mg/mL, clear
• XLogP3: 6.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 378.1386577
• Heavy Atom Count: 27
• Complexity: 441

Purity/Quality:

99%, ^*data from raw suppliers

Ospemifene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: N
• Statements: 50/53
• Safety Statements: 60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCO)CCCl
• Isomeric SMILES: C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)OCCO)/CCCl
• Recent ClinicalTrials: Effects of Ospemifene on Brain Activation Patterns in Women With Sexual Interest-arousal Disorders
• Recent EU Clinical Trials: Efficacy and Long-Term Safety of Ospemifene in the Treatment of Vulvar and Vaginal Atrophy (VVA) in Postmenopausal Women: A 52-Week, Randomized, Double-Blind, Placebo-Controlled, Parallel-Group Study Comparing 60 mg Oral Daily Dose of Ospemifene with Placebo
• General Description: 2-(4-(4-Chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol, also known as ospemifene, is a selective estrogen receptor modulator (SERM) that has been utilized in the design of anti-proliferative conjugates targeting estrogen receptor-positive (ER+) breast cancer cells. These conjugates, particularly those incorporating isatin derivatives, demonstrate enhanced potency against MCF-7 cells, with some exhibiting significantly greater activity than tamoxifen. The anti-proliferative effects are attributed to their structural bulk and improved binding affinity to the ERα active site, as supported by docking studies.

Technology Process of Ospemifene

There total 27 articles about Ospemifene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

3-chloropropiophenone (936-59-4) + (4-(2-hydroxyethoxy)phenyl)(phenyl)methanone (14814-17-6) → ospemifene (128607-22-7)

Guidance literature:

With titanium tetrachloride; zinc; In 2-methyltetrahydrofuran; at 15 - 50 ℃; Product distribution / selectivity;

Reference yield: 59.0%

(Z)-4-(4-chloro-1,2-diphenylbut-1-enyl)phenol (89778-41-6) + 2-tetrahydropyranyloxy-1-iodoethane (96388-83-9) → ospemifene (128607-22-7)

Guidance literature:

(Z)-4-(4-chloro-1,2-diphenylbut-1-enyl)phenol; With sodium hydride; In tetrahydrofuran; at 20 ℃; for 1h;

2-tetrahydropyranyloxy-1-iodoethane; In tetrahydrofuran; for 9h; Heating / reflux;

With hydrogenchloride; water; In ethanol; at 20 ℃; Product distribution / selectivity;

Reference yield: 45.0%

(Z)-2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethyl benzoate (1602487-47-7) → ospemifene (128607-22-7)

Guidance literature:

With lithium aluminium tetrahydride; In toluene; at 23 ℃; for 0.5h; Inert atmosphere;

upstream raw materials:

(Z)-(1-(4-(2-(benzyloxy)ethoxy)phenyl)-4-chlorobut-1-ene-1,2-diyl)dibenzene

(Z)-4-(4-chloro-1,2-diphenylbut-1-enyl)phenol

2-tetrahydropyranyloxy-1-iodoethane

(Z)-[4-(4-Chloro-1,2-diphenylbut-1-enyl]phenoxy)acetic Acid Ethyl Ester

Downstream raw materials:

(Z)-{2-[4-(4-chloro-1,2-diphenyl-but-1-enyl)-phenoxy]-ethoxy}-acetic acid ethyl ester

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