2,5-二甲基-对苯二甲酸 二甲酯 | 54100-53-7

• 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: 2,5-二甲基-对苯二甲酸 二甲酯
• 中文别名: 2,5-二甲基-对苯二甲酸二甲酯
• 英文名称: 2,5-dimethylterephthalic acid, dimethyl ester
• 英文别名: 2,5-Dimethylterephthalsaeure-dimethylester；dimethyl 2,5-dimethylterephthalate；Dimethyl 2,5-Dimethylterephthalat；Dimethyl 2,5-dimethylbenzene-1,4-dicarboxylate
• CAS: 54100-53-7
• 化学式: C₁₂H₁₄O₄
• 分子量: 222.241
• InChiKey: XYQCGGPYZALUAE-UHFFFAOYSA-N

物化性质

• 熔点：
  114-116 °C
• 沸点：
  309.9±37.0 °C(Predicted)
• 密度：
  1.123±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,5-二甲基-对苯二甲酸 二甲酯 在 硫酸 、 硝酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.75h， 以74%的产率得到dimethyl 2,5-dimethyl-3-nitroterephthalate
  参考文献：
  名称：

  [EN] TROPANE COMPOUNDS
  [FR] COMPOSÉS DE TROPANE

  摘要：

  根据公式I或II的化合物：（I）或（II），其中R1、R1b、R2、L1和L2以及L2b的定义如规范中所述，以及其药物组合物和使用方法。

  公开号：

  WO2009055077A1
• 作为产物：
  描述：

  2,5-二甲基对苯二腈 在 氢氧化钾 、 甲烷磺酸 作用下， 以 二乙二醇 为溶剂， 反应 13.0h， 生成 2,5-二甲基-对苯二甲酸 二甲酯
  参考文献：
  名称：

  A Selective Receptor for Arginine Derivatives in Aqueous Media. Energetic Consequences of Salt Bridges That Are Highly Exposed to Water

  摘要：

  Quantitative measures of salt-bridge-type interactions in a highly exposed aqueous environment have been obtained by modifying the well-studied cyclophane platform 1 to include carboxylates in close proximity to bound, cationic guests, producing hosts 2 and 3. Many guests show significantly enhanced binding to 2 and 3, but cations of the RNMe3+ type show little or no enhancement. We propose that the latter observations result from the fact that RNMe3+ compounds have very diffuse positive charges. Guests that show enhanced binding have focused regions of large, positive electrostatic potential. The highly charged 3 is able to bind very polar, very well-solvated guests, including a series of arginine-based dipeptides. Neutral, water-soluble host 4 was prepared and found to show a decreased affinity for cationic guests. We propose a novel induced dipole mechanism to rationalize these results.

  DOI：

  10.1021/ja982499r

文献信息

• [EN] METHODS FOR IDENTIFYING PROTEINS BY USING SYNTHETIC RECEPTORS<br/>[FR] PROCÉDÉS D'IDENTIFICATION DE PROTÉINES À L'AIDE DE RÉCEPTEURS SYNTHÉTIQUES
  申请人：UCB BIOPHARMA SPRL

  公开号：WO2017211985A1

  公开（公告）日：2017-12-14

  The invention relates to oligomeric macrocycles and to uses thereof as receptors for recognition of protein post-translational modifications (PTM) or specific motifs in proteins.

  这项发明涉及寡聚巨环及其用作识别蛋白质翻译后修饰（PTM）或蛋白质中特定基序的受体的用途。
• ACETYLENE COMPOUND, SALT THEREOF, CONDENSATE THEREOF, AND COMPOSITION THEREOF
  申请人：Fujifilm Corporation

  公开号：EP2202220A1

  公开（公告）日：2010-06-30

  [Problem to be Solved] To provide an acetylene compound having a structure in which a unit having an amino group and a unit having an ethynyl group are bonded via a linking group, the acetylene compound being introducable to a polymer having thermal resistance. [Means for Solving the Problem] An acetylene compound represented by the following Formula (1) and a salt thereof: wherein in Formula (1), X represents a single bond or a divalent linking group; A represents a hydrocarbon group, a heteroaromatic ring or a heteroalicyclic compound; B represents a hydrocarbon group, a heteroaromatic ring, a heteroalicyclic compound or a single bond; R1 represents a hydrogen atom, a hydrocarbon group, a heteroaromatic ring, a heteroalicyclic compound or a silyl group; R4 represents a hydrogen atom or a group that can be a substituent of an amino group; and m, n and a each independently represent an integer of 1 or greater.

  解决的问题是提供一种乙炔化合物，其结构中含有通过连接基团连接的具有氨基团和乙炔基团的单元，该乙炔化合物可引入到具有热阻抗的聚合物中。解决问题的方法是通过以下式（1）表示的乙炔化合物及其盐：其中在式（1）中，X代表单键或二价连接基团；A代表烃基团、杂环芳香环或杂环脂环化合物；B代表烃基团、杂环芳香环、杂环脂环化合物或单键；R1代表氢原子、烃基团、杂环芳香环、杂环脂环化合物或硅基团；R4代表氢原子或可作为氨基团的取代基团；m、n和a分别独立表示大于或等于1的整数。
• Optical Resolution, Absolute Configuration, and Chiroptical Properties of Three-Layered [3.3]Paracyclophane
  作者：Atsuya Muranaka、Masahiko Shibahara、Motonori Watanabe、Taisuke Matsumoto、Teruo Shinmyozu、Nagao Kobayashi

  DOI：10.1021/jo801441h

  日期：2008.11.21

  3]PCP), 1, has been resolved into two enantiomers, and their absolute configuration was determined from a comparison of experimental chiroptical properties and density functional theory (DFT) calculations. A simple model comprising two p-xylenes and 1,2,4,5-tetramethylbenzene (durene) was used to explain the origin of the chiroptical properties of the three-layered cyclophane system.

  三层[3.3]对环环烷（[3.3] PCP）1的外消旋混合物已拆分为两个对映异构体，并且通过对比实验手性和密度泛函理论（DFT）计算确定了它们的绝对构型。一个简单的模型包含两个对二甲苯和1,2,4,5-四甲基苯（二甲苯）被用来解释三层环烷体系的手性的起源。
• Tuning Supramolecular Polymer Assembly through Stereoelectronic Interactions
  作者：Will R. Henderson、Guancen Liu、Khalil A. Abboud、Ronald K. Castellano

  DOI：10.1021/jacs.1c05522

  日期：2021.8.18

  11-dithia[3.3]paracyclophanes through self-complementary intermolecular and transannular amide hydrogen bonding is presented. An n → π* interaction between the amide hydrogen bonding units and the central bridging atom results from the single-point exchange of a carbon atom for a sulfur atom. This orbital donor–acceptor interaction can be strengthened by oxidizing the sulfide to a sulfone which acts to

  介绍了2,11-二硫杂[3.3]对环烷通过自互补分子间和跨环酰胺氢键的超分子聚合。酰胺氢键单元和中心桥原子之间的 n → π* 相互作用是由碳原子与硫原子的单点交换产生的。这种轨道供体-受体相互作用可以通过将硫化物氧化成砜来加强，该砜起到缩短供体···受体距离和增加轨道重叠的作用。增加的n → π*的实验特征相互作用包括溶液中较大的等速聚合伸长常数、特征键拉伸频率的变化以及通过 X 射线晶体学评估的几何/结构变化。实验数据得到了对组装和非组装 2,11-二硫杂[3.3] 对环芳烃的广泛计算研究以及合理设计的模型系统的支持，以确认立体电子效应对超分子聚合物组装的作用。
• Rho kinase inhibitors
  申请人：——

  公开号：US20040138286A1

  公开（公告）日：2004-07-15

  A compound represented by the formula (1): 1 wherein R 1 —X— indicates that 1 to 4 R 1 —X— groups are present which may be the same or different, the ring A is a saturated or unsaturated 5-membered heterocyclic ring, X is a single bond, a group represented by the formula: —N(R 3 )—, —O— or —S—, or the like. R 1 is a hydrogen atom, a halogen atom, a nitro group, a carboxyl group, a substituted or unsubstituted alkyl group, or the like, R 2 is a hydrogen atom, a halogen atom, a nitro group, a carboxyl group, a substituted or unsubstituted alkyl group, or the like, and R 3 is a hydrogen atom, a substituted or unsubstituted alkyl group, or the like; a prodrug of said compound, or a pharmaceutically acceptable salt of said compound or prodrug is a useful compound as a therapeutic agent for diseases for which Rho kinase is responsible.

  化合物的化学式为（1）：1，其中R1—X—表示存在1到4个R1—X—基团，可以相同也可以不同，环A是饱和或不饱和的5元杂环，X是单键，一个由式子表示的基团：—N（R3）—，—O—或—S—等。R1是氢原子，卤素原子，硝基，羧基，取代或未取代的烷基或类似物，R2是氢原子，卤素原子，硝基，羧基，取代或未取代的烷基或类似物，R3是氢原子，取代或未取代的烷基或类似物；该化合物的前药或药物可接受的盐是治疗Rho激酶相关疾病的有用化合物。