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| IUPAC Name: | [4-[(E)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate |
| Description: | Protected 4-Hydroxy Toremifene (H954500), a metabolite of Toremifene (T547500). 4-Pivaloyloxy Toremifene is used in the preparation of Tamoxifen (T006000) analogs with improved binding selectivity towards the orphan estrogen-related receptor γ and the classical estrogen receptor α. |
| Molecular Weight: | 506.08 |
| Molecular Formula: | C31H36ClNO3 |
| Canonical SMILES: | CC(C)(C)C(=O)OC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=C(C=C3)OCCN(C)C |
| InChI: | InChI=1S/C31H36ClNO3/c1-31(2,3)30(34)36-27-17-13-25(14-18-27)29(28(19-20-32)23-9-7-6-8-10-23)24-11-15-26(16-12-24)35-22-21-33(4)5/h6-18H,19-22H2,1-5H3/b29-28+ |
| InChI Key: | QKWCTPTUWXTFRE-ZQHSETAFSA-N |
| Melting Point: | 124-127°C |
| Solubility: | Chloroform, Methanol |
| Appearance: | Off-White to Light Beige Solid |
| Storage: | Amber Vial, -20°C Freezer, Under inert atmosphere |
| References: | Chao, E. et al. Bioorg. Med. Chem. Lett., 16, 821 (2006). |
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