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

• ChemBase编号: 166473
• 分子式: C25H27NO2
• 平均质量: 373.48738
• 单一同位素质量: 373.20417911
• SMILES: c1cc(ccc1)/C(=C(\CC)/c1ccc(cc1)O)/c1ccc(cc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(\c1ccc(cc1)O)/CC)/c1ccccc1
• InChI: InChI=1S/C25H27NO2/c1-3-24(19-9-13-22(27)14-10-19)25(20-7-5-4-6-8-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3
• InChIKey: KLPBCGLMGLFHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol; 4-(1-{4-[2-(methylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl)phenol
• IUPAC传统名: 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol; 4-(1-{4-[2-(methylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl)phenol
• 别名: 4-[(1Z)-1-[[4-[2-(Methylamino)ethoxy]phenyl]phenylmethylene]propyl]phenol; (Z)-4-[1-[[4-[2-(Methylamino)ethoxy]phenyl]phenylmethylene]propyl]phenol; N-Desmethyl-4'-hydroxy Tamoxifen; 4-[(1E/Z)-1-[[4-[2-(Methylamino)ethoxy]phenyl]phenylmethylene]propyl]phenol; N-Desmethyl-4'-hydroxy Tamoxifen (E/Z Mixture)

登记号

• CAS号: 170171-12-7
• PubChem SID: 162260606
• PubChem CID: 24873532

理论计算性质

• Acid pKa: 9.145438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4964767
• LogD (pH = 7.4): 3.612217
• Log P: 4.9281197
• 摩尔折射率: 125.117 cm^3
• 极化性: 45.19028 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; Methanol
• 外观: Tan Solid; Yellow Solid
• 熔点: 48-54°C; 58-66°C

安全信息

• 保存条件: -20°C Freezer; Amber Vial, -20°C Freezer

详细说明

Toronto Research Chemicals - D292041

A metabolite of Tamoxifen (T006000).

Toronto Research Chemicals - D291865

A metabolite of the anti-cancer drug Tamoxifen (T006000).

参考文献

• Clarke, R., et al.: Pharmacol. Rev., 53, 25, (2001)
• Rae, J.M., et al.: Drug Metab. Dispos., 30, 525 (2001)
• Coller, J.K., et al.: Br. J. Clin. Pharmacol., 57, 105 (2004)
• Heiman, D., et al.: J. Med. Chem., 23, 994 (1980)
• Kier, L., et al.: Pharm. Res., 7, 801 (1980)