4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(2H5)but-1-en-1-yl]phenol

• ChemBase编号: 166508
• 分子式: C25H27NO2
• 平均质量: 373.48738
• 单一同位素质量: 373.20417911
• SMILES: c1cc(ccc1O)/C(=C(\CC)/c1ccccc1)/c1ccc(cc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O
• InChI: InChI=1S/C25H27NO2/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/b25-24-
• InChIKey: MHJBZVSGOZTKRH-IZHYLOQSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(^2H₅)but-1-en-1-yl]phenol
• IUPAC传统名: 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(^2H₅)but-1-en-1-yl]phenol
• 别名: 4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-butenyl-d5]phenol; (E/Z-Endoxifen-d5; 4OHNDtam-d5; N-Desmethyl-4-hydroxy Tamoxifen-d5 (1:1 E/Z Mixture)

登记号

• PubChem SID: 162260641
• PubChem CID: 45038886

理论计算性质

• Acid pKa: 9.122582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4970224
• LogD (pH = 7.4): 3.6150854
• Log P: 4.9199395
• 摩尔折射率: 125.117 cm^3
• 极化性: 45.191387 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Off-White to Light Pink Solid
• 熔点: 74-78°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D292044

A novel active labelled metabolite of the anti-cancer drug Tamoxifen (T006000). It showed potent ER binding property, blocked estrogen stimulated growth of breast cancer cell and half maximal inhibition of estrogen responsive gene expression in ER pos. hu

参考文献

• Furr, B., et al.: Pharmacol. Ther., 25, 127 (1984)
• Leonessa, F., et al.: Cancer Res., 54, 441 (1984)
• Stearns, V., et al.: Lancet, 360, 1851 (1984)
• Rae, J., et al.: Pharmacogenetics, 13, 501 (1984)