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

• ChemBase编号: 171327
• 分子式: C26H28ClNO2
• 平均质量: 421.95902
• 单一同位素质量: 421.18085682
• SMILES: c1cc(ccc1OCCN(C)C)/C(=C(/CCCl)\c1ccc(cc1)O)/c1ccccc1
• Canonical SMILES: ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O
• InChI: InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-6-4-3-5-7-21)25(16-17-27)20-8-12-23(29)13-9-20/h3-15,29H,16-19H2,1-2H3/b26-25-
• InChIKey: OOHZFZLDKFJSRJ-QPLCGJKRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1Z)-4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol
• IUPAC传统名: 4-[(1Z)-4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol
• 别名: 4-[(4Z)-3-Chloro-1-[[4-[2-(dimethylamino)ethoxy]phenyl]phenylmethylene]propyl]phenol; 4-[(1Z)-3-chloro-1-[[4-[2-(dimethylamino)ethoxy]phenyl]phenylmethylene]propyl]phenol; EM 880; 4'-Hydroxy Toremifene(~8% E isomer)

登记号

• CAS号: 352233-94-4
• PubChem SID: 164227237
• PubChem CID: 71749351

理论计算性质

• Acid pKa: 9.479177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9018703
• LogD (pH = 7.4): 4.5854144
• Log P: 5.62202
• 摩尔折射率: 135.3914 cm^3
• 极化性: 48.79392 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol (Sparingly)
• 外观: Off-White Solid
• 熔点: 182-186°C

安全信息

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

详细说明

Toronto Research Chemicals - H954510

4’-Hydroxy Toremifene is a metabolite of Toremifene (T547500).

参考文献

• Jones, R.M. et al.: Biomed. Chrom., 16, 361 (2002)