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

• ChemBase编号: 166507
• 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-phenylbut-1-en-1-yl]phenol
• IUPAC传统名: endoxifen
• 别名: 4-[(1Z)-1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol; Endoxifen; (Z)-4-Hydroxy-N-desmethyl Tamoxifen (contains up to 10% E isomer); 4-[1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenol; (E/Z)-Endoxifen; 4OHNDtam; N-Desmethyl-4-hydroxy Tamoxifen (approx. 1:1 E/Z Mixture)

登记号

• CAS号: 112093-28-4; 110025-28-0
• PubChem SID: 162260640
• PubChem CID: 10090750

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: 45.190342 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: Brown Foam; Off-White to Pink Solid
• 熔点: 127-129°C; 63-72°C

安全信息

• 保存条件: -20°C Freezer; Amber Vial, -86°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H938500

A novel active 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. human breas

Toronto Research Chemicals - D292043

A novel active 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. human breas

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)
• 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)