p-heptylbenzoic acid ethyl ester | 220664-58-4

• 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: p-heptylbenzoic acid ethyl ester
• 英文别名: ethyl 4-heptylbenzoate；p-EtO2CC6H4C7H15；4-Heptylbenzoic acid ethyl ester
• CAS: 220664-58-4
• 化学式: C₁₆H₂₄O₂
• 分子量: 248.365
• InChiKey: YQTVVNWGTYLZDR-UHFFFAOYSA-N

物化性质

• 沸点：
  340.9±21.0 °C(Predicted)
• 密度：
  0.958±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  18
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  p-heptylbenzoic acid ethyl ester 在 manganese oxide 、 lithium aluminium tetrahydride 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 4.0h， 生成 4-正庚基苯甲醛
  参考文献：
  名称：

  Development of Novel EDG3 Antagonists Using a 3D Database Search and Their Structure−Activity Relationships

  摘要：

  Sphingosine-1-phosphate (SIP) is an intracellular second messenger and an extracellular mediator through endothelial differentiation gene (EDG) receptors, which are a novel class of G-protein-coupled receptors. Although EDG has attracted much attention because of its various roles, no selective agonists or antagonists have yet been developed. This could account for the delay in clarifying the physiological roles of members of the EDG family. Because precise structural information on EDG receptors is not yet available, pharmacophore models were generated based on structural information for SIP using the rational drug design software Catalyst. Novel antagonists, 2-alkylthiazolidine-4-carboxylic acids, were retrieved from a three-dimensional database search using the pharmacophore models, and these showed activity for EDG3. On the basis of their nonphosphoric acid structure, more potent antagonists, 2-(m- or p-heptylphenyl)thiazolidine-4-carboxylic acid, were developed.

  DOI：

  10.1021/jm020080c
• 作为产物：
  描述：

  ethyl 4-(hept-1-ynyl)benzoate 在 10percent Pd/C 氢气 作用下， 以 乙醇 为溶剂， 反应 12.0h， 生成 p-heptylbenzoic acid ethyl ester
  参考文献：
  名称：

  Development of Novel EDG3 Antagonists Using a 3D Database Search and Their Structure−Activity Relationships

  摘要：

  Sphingosine-1-phosphate (SIP) is an intracellular second messenger and an extracellular mediator through endothelial differentiation gene (EDG) receptors, which are a novel class of G-protein-coupled receptors. Although EDG has attracted much attention because of its various roles, no selective agonists or antagonists have yet been developed. This could account for the delay in clarifying the physiological roles of members of the EDG family. Because precise structural information on EDG receptors is not yet available, pharmacophore models were generated based on structural information for SIP using the rational drug design software Catalyst. Novel antagonists, 2-alkylthiazolidine-4-carboxylic acids, were retrieved from a three-dimensional database search using the pharmacophore models, and these showed activity for EDG3. On the basis of their nonphosphoric acid structure, more potent antagonists, 2-(m- or p-heptylphenyl)thiazolidine-4-carboxylic acid, were developed.

  DOI：

  10.1021/jm020080c

文献信息

• Reductive Deuteration of Aromatic Esters for the Synthesis of α,α-Dideuterio Benzyl Alcohols Using D2O as Deuterium Source
  作者：Xiaodong Ma、Jie An、Shihui Luo、Chaoqun Weng、Yuxuan Ding、Chen Ling、Michal Szostak

  DOI：10.1055/s-0040-1705944

  日期：2021.1

  α,α-Dideuterio benzyl alcohols are important building blocks for the synthesis of deuterium-labeled medicines and agrochemicals. We have developed the first general single-electron transfer reductive deuteration of readily commercially available aromatic esters for the synthesis of α,α-dideuterio benzyl alcohols using benign D2O and a mild single-electron donor SmI2. This operationally convenient method

  α,α-Dideuterio 苄醇是合成氘标记药物和农用化学品的重要组成部分。我们已经开发了第一个通用单电子转移还原氘化的易于商购的芳香酯，用于使用良性 D2O 和温和的单电子供体 SmI2 合成 α,α-双氘代苄醇。这种操作方便的方法具有非常好的官能团耐受性和高氘掺入量 (>95% D2)。潜在的影响已通过合成许多重要的生物活性化合物的氘标记构建块来证明。最重要的是，该方法代表了使用温和且高度化学选择性的镧系元素 (II) 试剂对苄型羰基自由基进行选择性还原氘化的第一个例子。
• 一种α,α-二氘代苄醇类化合物、氘代药物及一种苯甲酸酯类化合物的还原氘化方法
  申请人：天津海一科技有限公司

  公开号：CN113354513A

  公开（公告）日：2021-09-07

  本发明涉及α,α‑二氘代苄醇类化合物及用于制备α,α‑二氘代苄醇类化合物的一种苯甲酸酯类化合物的还原氘化方法，其特征在于通式（1）所示的苯甲酸酯类化合物与二价镧系过渡金属化合物、氘供体试剂和路易斯碱在有机溶剂I中反应生成通式（2）所示的α,α‑二氘代苄醇类化合物。本发明解决现有技术中α,α‑二氘代苄醇类化合物制备方法氘代率低、区位选择性差、化学选择性差、需使用昂贵的钌催化剂或昂贵且易燃的金属氘化物的缺陷，具有产物氘代率高、氘代位点区位选择性好、化学选择性好、试剂价格低廉、操作简单、条件温和、底物适用范围广的优点。
• TONER FOR ELECTROPHOTOGRAPHY AND METAL-CONTAINING COMPOUND
  申请人：Ookubo Kimihiko

  公开号：US20120116110A1

  公开（公告）日：2012-05-10

  Disclosed is a toner for electrophotography, which has good hue, good light resistance and good electrostatic charge, and is capable of providing images that are free from white spots. The toner for electrophotography exhibits a good performance. Specifically disclosed is a toner for electrophotography, which is characterized by containing at least one metal-containing compound that is represented by general formula (1). (In the formula, R1 represents an alkyl group; R2 represents a hydrogen atom, an alkoxycarbonyl group, an aryloxycarbonyl group, a sulfamoyl group, a sulfinyl group, an alkylsulfonyl group, an arylsulfonyl group, an acyl group, a halogen atom or a cyano group; and R3 represents a group that has 9 or more carbon atoms and an aromatic hydrocarbon structure.)

  公开了一种用于电子照相的色调良好，耐光性好，静电荷能力强且能提供没有白斑的图像的色调剂。该电子照相色调剂表现出良好的性能。具体公开了一种用于电子照相的色调剂，其特征在于至少含有一个由通式（1）表示的含金属化合物。（在该式中，R1代表烷基；R2代表氢原子，烷氧羰基，芳基氧羰基，磺酰基，亚磺基，烷基磺酰基，芳基磺酰基，酰基，卤素原子或氰基；R3代表具有9个或更多碳原子和芳香族碳氢结构的基团。）
• Negishi Alkyl−Aryl Cross-Coupling Catalyzed by Rh: Efficiency of Novel Tripodal 3-Diphenylphosphino-2-(diphenylphosphino)methyl-2-methylpropyl Acetate Ligand
  作者：Syogo Ejiri、Shunsuke Odo、Hideki Takahashi、Yugo Nishimura、Kazuma Gotoh、Yasushi Nishihara、Kentaro Takagi

  DOI：10.1021/ol100210u

  日期：2010.4.16

  3-Diphenylphosphino-2-(diphenylphoshino)methyl-2-methylpropyl acetate acted as an efficient ligand for a Rh catalyst, achieving cross-coupling between arylzinc compounds bearing electron-withdrawing groups and alkyl electrophiles. The beneficial effect of the tripodal ligand and such aryl nucleophiles was discussed with regard to the specificity of the Rh catalysis.
• Ohta, Kazuchika; Muroki, Hiromitsu; Takagi, Akira, Molecular Crystals and Liquid Crystals (1969-1991), 1986, vol. 135, p. 247 - 264
  作者：Ohta, Kazuchika、Muroki, Hiromitsu、Takagi, Akira、Yamamoto, Iwao、Matszaki, Kei

  DOI：——

  日期：——