dimethyl 5-(heptyloxy)isophthalate | 158573-62-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: dimethyl 5-(heptyloxy)isophthalate
• 英文别名: 1,3-Dimethyl 5-(heptyloxy)-1,3-benzenedicarboxylate；dimethyl 5-heptoxybenzene-1,3-dicarboxylate
• CAS: 158573-62-7
• 化学式: C₁₇H₂₄O₅
• 分子量: 308.375
• InChiKey: ARWMRFWEHCDOMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  22
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  dimethyl 5-(heptyloxy)isophthalate 在 sodium tetrahydroborate 、 18-冠醚-6 、 甲基磺酰氯 、 三乙胺 、 lithium iodide 作用下， 以 乙二醇二甲醚 、 二氯甲烷 、 乙腈 为溶剂， 反应 3.0h， 生成 1,3-bis(cyanomethyl)-5-(heptyloxy)benzene
  参考文献：
  名称：

  Syntheses of Amino Acid Based Phosphodiester Linkage-Containing Cryptands as well as Diphosphorylated Macrocycles

  摘要：

  The synthesis of two amino acid based phosphodiester linkage-containing cryptands (30 and 44) as well as diphosphorylated macrocycles (28, 29, 32 and 33) are described. Boc-L-Ser(Bn)-OH and/or Boc-D-Ser(Bn)-OH were used for the construction of the construction of the precursors for the diphosphitylation and marcocyclization by phosphitylation. The carboxylic acid groups were connected with a diethylene glycol unit and the amino functionalities were linked using (ethylenedioxy)diacetic acid, oxydiacetic acid, or an isophthalic acid derivative. The LD-cryptands 30 and 44 were obtained after phosphitylation of the precursors 12 and 16, respectively, containing (ethylenedixoy)acetic acid or an isophthalic acid derivative as a bottom-spacer, using 4-chlorobenzyl phosphorodichlorodite followed by oxidation and hydrogenolysis. Phosphitylation of the precursors containing (ethylenedioxy)acetic acid or oxydiacetic acid as bottom-spacers 11-14, using bis(4-chlorobenzyl) N,N-diisopropylphosphoramidite and subsequent oxidation resulted in the corresponding diphosphorylated macrocycles 28, 29, 32, and 33.

  DOI：

  10.1021/jo00088a022
• 作为产物：
  描述：

  5-羟基间苯二甲酸 在 硫酸 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 4.0h， 生成 dimethyl 5-(heptyloxy)isophthalate
  参考文献：
  名称：

  Syntheses of Amino Acid Based Phosphodiester Linkage-Containing Cryptands as well as Diphosphorylated Macrocycles

  摘要：

  The synthesis of two amino acid based phosphodiester linkage-containing cryptands (30 and 44) as well as diphosphorylated macrocycles (28, 29, 32 and 33) are described. Boc-L-Ser(Bn)-OH and/or Boc-D-Ser(Bn)-OH were used for the construction of the construction of the precursors for the diphosphitylation and marcocyclization by phosphitylation. The carboxylic acid groups were connected with a diethylene glycol unit and the amino functionalities were linked using (ethylenedioxy)diacetic acid, oxydiacetic acid, or an isophthalic acid derivative. The LD-cryptands 30 and 44 were obtained after phosphitylation of the precursors 12 and 16, respectively, containing (ethylenedixoy)acetic acid or an isophthalic acid derivative as a bottom-spacer, using 4-chlorobenzyl phosphorodichlorodite followed by oxidation and hydrogenolysis. Phosphitylation of the precursors containing (ethylenedioxy)acetic acid or oxydiacetic acid as bottom-spacers 11-14, using bis(4-chlorobenzyl) N,N-diisopropylphosphoramidite and subsequent oxidation resulted in the corresponding diphosphorylated macrocycles 28, 29, 32, and 33.

  DOI：

  10.1021/jo00088a022

文献信息

• Two-Dimensional versus Three-Dimensional Self-Assembly of a Series of 5-Alkoxyisophthalic Acids
  作者：Esther Frederick、José D. Cojal González、Jürgen P. Rabe、Steven L. Bernasek

  DOI：10.1021/acs.langmuir.8b01827

  日期：2018.9.11

  molecule–substrate interactions. However, a complete set of data for comparison has been missing. Here, we report scanning tunneling microscopy (STM) and molecular dynamics simulations performed for C2ISA self-assembled monolayers (SAMs) and STM imaging of C6ISA–C9ISA SAMs, to further examine self-assembly behavior in 2D. In 3D, X-ray diffraction analysis of C2ISA single crystals was carried out to complete

  有人建议将物理吸附的自组装单分子膜（SAMs）作为三维（3D）结晶的潜在模型。这项工作研究了改变5- alkoxyisophthalic酸（C的链长度的影响Ñ在两个二维（2D）和三维ISA）上自组装形态，探索的程度比较可以维度之间绘制。以前在固液界面（2D）上对5-烷氧基间苯二甲酸的研究报告，一方面C 5 ISA和C 6 ISA-烷氧基链的形态不同，另一方面，C 10 ISA和C 18 ISA的形态不同。独立地，也已经报道了在3D中形态对链长的依赖性，包括在C的3D形态中意外地包含了溶剂。6 ISA，而先前关于2D自组装的报道仅受分子-分子和分子-底物相互作用的驱动。但是，缺少用于比较的完整数据集。在这里，我们报告了对C 2 ISA自组装单层（SAM）进行的扫描隧道显微镜（STM）和分子动力学模拟，以及C 6 ISA–C 9 ISA SAM的STM成像，以进一步检查2D的自组装行为。在3D中，对C
• Oijen Anita H. van, Huck Nina P. M., Kruijtzer John A. W., Erkelens Cees,+, J. Org. Chem, 59 (1994) N 9, S 2399-2408
  作者：Oijen Anita H. van, Huck Nina P. M., Kruijtzer John A. W., Erkelens Cees,+

  DOI：——

  日期：——