Physicochemical Properties
| Molecular Formula | C25H28CLNO2 |
| Molecular Weight | 409.954 |
| Exact Mass | 409.18 |
| Elemental Analysis | C, 73.25; H, 6.88; Cl, 8.65; N, 3.42; O, 7.81 |
| CAS # | 1197194-61-8 |
| Related CAS # | Endoxifen (Z-isomer);112093-28-4;Endoxifen Z-isomer hydrochloride;1032008-74-4;Endoxifen hydrochloride;1197194-41-4;Endoxifen (E-isomer);114828-90-9;Endoxifen;110025-28-0 |
| PubChem CID | 91885447 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 29 |
| Complexity | 467 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | Cl.O(CCNC)C1C=CC(=CC=1)/C(/C1C=CC(=CC=1)O)=C(/C1C=CC=CC=1)\CC |
| InChi Key | RPFIMPDXTABYCN-QREUMGABSA-N |
| InChi Code | 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+; |
| Chemical Name | 4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride |
| Synonyms | Endoxifen E-isomer HCl |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| Targets | Estrogen receptor |
| ln Vitro | Endoxifen E-isomer (1-1000 nM; 12 h) inhibits PGR gene expression in E2-induced MCF-7 cells[2]. |
| References |
[1]. Characterization of the isomeric configuration and impurities of (Z)-endoxifen by 2D NMR, high resolution LC⬜MS, and quantitative HPLC analysis. J Pharm Biomed Anal. 2014 Jan;88:174-9. [2]. Elimination of antiestrogenic effects of active tamoxifen metabolites by glucuronidation. Drug Metab Dispos. 2007 Oct;35(10):1942-8. |
Solubility Data
| Solubility (In Vitro) |
DMSO: ~81 mg/mL (197.6 mM) Ethanol: ~81 mg/mL (197.6 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.10 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (6.10 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (6.10 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.4393 mL | 12.1966 mL | 24.3932 mL | |
| 5 mM | 0.4879 mL | 2.4393 mL | 4.8786 mL | |
| 10 mM | 0.2439 mL | 1.2197 mL | 2.4393 mL |