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

• ChemBase编号: 166264
• 分子式: C25H27Cl2NO2
• 平均质量: 444.39338
• 单一同位素质量: 443.14188447
• SMILES: c1cc(ccc1OCCNC)/C(=C(/CCCl)\c1ccccc1)/c1ccc(cc1)O.Cl
• Canonical SMILES: ClCC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCNC)/c1ccccc1.Cl
• InChI: InChI=1S/C25H26ClNO2.ClH/c1-27-17-18-29-23-13-9-21(10-14-23)25(20-7-11-22(28)12-8-20)24(15-16-26)19-5-3-2-4-6-19;/h2-14,27-28H,15-18H2,1H3;1H/b25-24-
• InChIKey: SZCFHQZQFRJAID-BJFQDICYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1Z)-4-chloro-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol hydrochloride
• IUPAC传统名: 4-[(1Z)-4-chloro-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol hydrochloride
• 别名: 4-[(1Z)-4-Chloro-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol Hydrochloride; N-Desmethyl 4-Hydroxy Toremifene Hydrochloride

登记号

• PubChem SID: 162260397
• PubChem CID: 71315658

理论计算性质

• Acid pKa: 9.121855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4149592
• LogD (pH = 7.4): 3.5331256
• Log P: 4.837625
• 摩尔折射率: 130.0967 cm^3
• 极化性: 46.94851 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pink Solid
• 熔点: 86-88°C

安全信息

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

详细说明

Toronto Research Chemicals - D291745

A metabolite of Toremifene (T547500).

参考文献

• Phillips, D., et al.: Carcinogenesis, 17, 89 (1996)
• Davies, R., et al.: Cancer Res., 57, 1288 (1996)
• Moorthy, B., et al.: Biochem. Pharmacol., 53, 663 (1996)