4-[1-乙基-1-(4-羟基-3,5-二甲基苯基)丙基]-2,6-二甲基苯酚 | 13044-18-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-[1-乙基-1-(4-羟基-3,5-二甲基苯基)丙基]-2,6-二甲基苯酚
• 英文名称: 3,3-bis(3,5-dimethyl-4-hydroxyphenyl)pentane
• 英文别名: 3,3-bis(4-hydroxy-3,5-dimethylphenyl)pentane；4-[1-Ethyl-1-(4-hydroxy-3,5-dimethylphenyl)propyl]-2,6-dimethylphenol；4-[3-(4-hydroxy-3,5-dimethylphenyl)pentan-3-yl]-2,6-dimethylphenol
• CAS: 13044-18-3
• 化学式: C₂₁H₂₈O₂
• 分子量: 312.452
• InChiKey: OJYXCTGERVXAHP-UHFFFAOYSA-N

物化性质

• 沸点：
  446.4±40.0 °C(Predicted)
• 密度：
  1.049±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2907299090

反应信息

• 作为产物：
  描述：

  2,6-二甲基苯酚 、 3-戊酮 在 三氟甲磺酸 作用下， 生成 4-[1-乙基-1-(4-羟基-3,5-二甲基苯基)丙基]-2,6-二甲基苯酚
  参考文献：
  名称：

  Structure–activity relationships of bisphenol A analogs at estrogen receptors (ERs): Discovery of an ERα-selective antagonist

  摘要：

  Our multi-template approach for drug discovery, focusing on protein targets with similar fold structures, has yielded lead compounds for various targets. We have also shown that a diphenylmethane skeleton can serve as a surrogate for a steroid skeleton. Here, on the basis of those ideas, we hypothesized that the diphenylmethane derivative bisphenol A (BPA) would bind to the ligand-binding domain of estrogen receptors (ERs) in a similar manner to estradiol and act as a steroid surrogate. To test this idea, we synthesized a series of BPA analogs and evaluated their structure-activity relationships, focusing on agonistic/antagonistic activities at ERs and ER alpha/ER beta subtype selectivity. Among the compounds examined, 18 was found to be a potent ER alpha-antagonist with high selectivity over ER beta and androgen receptor under our assay conditions. A computational docking study suggested that 18 would bind to the antagonistic conformation of ER alpha. ER alpha-selective antagonists, such as 18, are candidate agents for treatment of breast cancer. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.067

文献信息

• Polycarbonat mit verbesserter Schlagzähigkeit
  申请人：Mobay Chemical Corporation

  公开号：EP0062189A1

  公开（公告）日：1982-10-13

  Eine thermoplastische aromatische Polycarbonat-Zusammensetzung wird beschrieben, die ein Polycarbonat- Harz und eine zusätzliche Menge eines linearen Copolymerisats aus Maleinsäureanhydrid oder dessen imidisiertem Derivat und einem a-Olefin enthält.

  描述了一种热塑性芳香族聚碳酸酯组合物，它由聚碳酸酯树脂和一定量的马来酸酐或其 亚胺化衍生物与 a-烯烃的线性共聚物组成。
• Polycarbonat-Silicat-Zusammensetzungen
  申请人：Mobay Chemical Corporation

  公开号：EP0066772A2

  公开（公告）日：1982-12-15

  Polycarbonat-Zusammensetzungen aus einem aromatischen Polycarbonat-Harz, in dem feinteilige Silicate dispergiertsind, sind besonders geeignet zur Herstellung von Folien mit einem niedrigen Koeffizienten der statischen Reibung und hoher Lichtdurchlässigkeit, die praktisch frei von Trübungen sind.

  由芳香族聚碳酸酯树脂组成的聚碳酸酯组合物，其中分散有细小的硅酸盐，特别适于制造静摩擦系数低、透光率高、几乎没有雾影的薄膜。
• Polycarbonate-calcite compositions and their use to prepare films
  申请人：MOBAY CORPORATION

  公开号：EP0088947A1

  公开（公告）日：1983-09-21

  Polycarbonate compositions comprising an aromatic polycarbonate resin wherein dispersed are calcite particulates, are particularly suitable for the preparation of films characterized by their low coefficient of static friction, high light transmission and virtual freedom from haze.

  由芳香族聚碳酸酯树脂（其中分散有方解石颗粒）组成的聚碳酸酯组合物特别适于制备薄膜，其特点是静摩擦系数低、透光率高且几乎没有雾度。
• Bis(dialkyl aromatic ether anhydride) and polymers obtained therefrom
  申请人：GENERAL ELECTRIC COMPANY

  公开号：EP0217267A2

  公开（公告）日：1987-04-08

  Bis(dialkyl aromatic ether anhydride) is provided which can be melt polymerized with organic diamine to high performance polyetherimide having improved heat distortion temperatures.

  双（二烷基芳香族醚酐）可与有机二胺熔融聚合成高性能聚醚酰亚胺，具有更高的热变形温度。
• HIGHLY HEAT-RESISTANT, HIGH-PURITY POLYARYLATE AND FILM PRODUCED FROM THE SAME
  申请人：UNITIKA LTD.

  公开号：EP0943640A1

  公开（公告）日：1999-09-22

  The present invention provides a polyarylate film comprising 9,9-bis(alkyl-4-hydroxyphenyl)fluorene residue and bisphenol residue with a molar ratio of the former of in the range of 0.05 to 1 in which the carboxylic acid component is composed of terephthalic acid residue and isophthalic acid residue, wherein the polyarylate film having good abrasion resistance and heat resistance, being highly transparent and having less incident-angle dependent birefringence can be obtained by solvent casting of a polyarylate solution with an inherent viscosity in the range of 0.25 to 2.50. The film has high abrasion resistance, heat resistance and purity along with being excellent in such optical characteristics as high transparency and low birefringence, which is applicable as molding materials for use in electric, electronic and optical fields and in automobile industry; as insulating materials in electric appliances, power generators, capacitors and interlayer insulators; and as surface coating films as dielectric films for use in transformers, wire coating and capacitors, and substrates for liquid crystal display panel.

  本发明提供了一种聚芳酸酯薄膜，该薄膜由9,9-双(烷基-4-羟基苯基)芴残基和双酚残基组成，前者的摩尔比在0.其中羧酸组分由对苯二甲酸残留物和间苯二甲酸残留物组成，通过溶剂浇铸固有粘度在 0.25 至 2.50 范围内的聚芳酸酯溶液，可获得耐磨性和耐热性良好、透明度高且随事件角而产生的双折射较小的聚芳酸酯薄膜。这种薄膜具有很高的耐磨性、耐热性和纯度，同时还具有高透明度和低双折射等优异的光学特性，可用作电气、电子和光学领域以及汽车工业中的成型材料；用作电器、发电机、电容器和层间绝缘体中的绝缘材料；以及用作变压器、电线涂层和电容器中的介质薄膜和液晶显示面板基板的表面涂层薄膜。