4-{4-[1-(4-hydroxyphenyl)ethyl]hexan-3-yl}phenol

• ChemBase编号: 161257
• 分子式: C20H26O2
• 平均质量: 298.41924
• 单一同位素质量: 298.19328007
• SMILES: c1c(ccc(c1)C(C(C(c1ccc(cc1)O)C)CC)CC)O
• Canonical SMILES: CCC(C(c1ccc(cc1)O)CC)C(c1ccc(cc1)O)C
• InChI: InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3
• InChIKey: DUTFBSAKKUNBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-hydroxyphenyl)ethyl]hexan-3-yl}phenol
• IUPAC传统名: 4-{4-[1-(4-hydroxyphenyl)ethyl]hexan-3-yl}phenol
• 别名: 4,4'-(1,2-Diethyl-3-methyl-1,3-propanediyl)bisphenol; 3-Ethyl-2,4-bis(p-hydroxyphenyl)hexane; Chemestrogen; NSC 408889; Octestrol; Octoestrol; Octofollin; Oktestrol; Benzoestrol

登记号

• CAS号: 85-95-0
• PubChem SID: 162255392
• PubChem CID: 6827

理论计算性质

• Acid pKa: 9.947595
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.0972257
• LogD (pH = 7.4): 6.096018
• Log P: 6.097241
• 摩尔折射率: 91.8068 cm^3
• 极化性: 35.74114 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 161-163°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B203550

A nonsteroidal estrogen antagonist.

参考文献

• Gladek, A., et al.: J. Biol. Chem., 264, 16847 (1989)
• Han, X., et al.: Cancer Res., 52, 1360 (1989)
• Williams, G., et al.: Carcinogenesis, 14, 315 (1989)
• Coradini, D., et al.: Anticancer Res., 14, 1059 (1989)