tert-butyl 5-mercaptopentanoate | 187396-16-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: tert-butyl 5-mercaptopentanoate
• 英文别名: Tert-butyl 5-sulfanylpentanoate
• CAS: 187396-16-3
• 化学式: C₉H₁₈O₂S
• 分子量: 190.307
• InChiKey: JIMMPWRCZDTQMU-UHFFFAOYSA-N

物化性质

• 沸点：
  236.2±23.0 °C(Predicted)
• 密度：
  0.977±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  27.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tert-butyl 5-mercaptopentanoate 在 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 5-(Methoxycarbonyldisulfanyl)pentanoic acid
  参考文献：
  名称：

  Structure-Based Design of New Constrained Cyclic Agonists of the Cholecystokinin CCK-B Receptor

  摘要：

  New constrained cyclic pseudopeptide cholecystokinin-B (CCK-B) agonists have been designed on the basis of conformational characteristics of the potent and selective CCK-B agonist Boc-Trp-(NMe)Nle-Asp-Phe-NH2 (K-i = 0.8 nm, selectivity ratio CCK-A/CCK-B > 6000) (Goudreau et al. Biopolymers, 1994, 34, 155-169). These compounds are among the first successful examples of macrocyclic constrained CCK4 analogs endowed with agonist properties and as such may be of value for the development of nonpeptide CCK-B agonists. The affinities and selectivities of these compounds for CCK-B and CCK-A receptors have been determined in vitro by measuring the displacement of [H-3]pCCK(8) binding to guinea pig cortex and pancreas membranes, respectively. The most potent compound, 8b, N-(cycloamido)-alpha-Me(R)Trp-[(2S)-2-amino-9-((cycloamido)carbonyl)nonanoyl]-Asp-Phe-NH2, has a K-i value of 15 +/- 1 nM for guinea pig cortex membranes with a good CCK-B selectivity ratio (CCK-A/CCK-B = 147). Furthermore, 8b behaved as a potent and full agonist in a functional assay which measures the stimulation of inositol phosphate accumulation in CHO cells transfected with the rat CCK-B receptor (EC(50) = 7 nM). The in vivo affinity of 8b for mouse brain CCK-B receptors was determined following intracerebroventricular injection (ID50 similar to 29 nmol/kg). 8b was also shown to cross the blood-brain barrier (0.16%), after intravenous administration in mice. 8b also increased gastric acid secretion measured in anesthetized rats after intravenous injection. Therefore, 8b appears to be an interesting pharmacological tool and is currently under investigation as a lead for further development of nonpeptide CCK-B agonists.

  DOI：

  10.1021/jm9603072
• 作为产物：
  描述：

  5-溴戊酸叔丁酯 在 硫脲 、 sodium disulfite 作用下， 以 丙酮 、 氯仿 为溶剂， 以96%的产率得到tert-butyl 5-mercaptopentanoate
  参考文献：
  名称：

  Synthesis of site-heterologous haptens for high-affinity anti-pyraclostrobin antibody generation

  摘要：

  设计和合成有机小分子的功能化学衍生物通常是复杂生产各种生物共轭物的关键步骤。在这方面，免疫共轭物中引入间隔臂的衍生位点是产生高亲和力和选择性抗体的一个非常关键的参数。然而，由于所需的合成程序通常比较复杂，人们往往忽视了对其他系链位置的适当比较。在本研究中，我们遵循缜密的策略制备了吡唑醚菌酯的合成衍生物，这些衍生物具有位于不同合理选择位点的相同连接体。通过二维竞争性直接和间接免疫测定法对抗体和生物共轭物进行了活性评价，结果发现三种合成物中的两种具有更优越的性能。最后，利用计算机辅助分子建模技术对水溶液中的目标分子和合成合剂的构象进行了详细分析。这项研究表明，一组抗体的滴度和亲和力较低，很可能是由于免疫生物共轭物中的间隔臂的构象效应造成的。

  DOI：

  10.1039/c0ob00686f

文献信息

• 3-Arylisothiazoles and their use as herbicides
  申请人：——

  公开号：US20040023807A1

  公开（公告）日：2004-02-05

  3-Arylisothiazoles of the formula I 1 in which the variables X, Q, R 1 , R 2 , R 3 , R 4 , R 5 are as defined in claim 1, and salts thereof, and their use for controlling harmful plants, are described.

  描述了具有以下公式I1的3-芳基异噻唑，其中变量X、Q、R1、R2、R3、R4、R5如权利要求1中定义的，并且其盐及其用于控制有害植物的用途。
• 2-Aryl-5-trifluoromethylpyridines
  申请人：——

  公开号：US20040043903A1

  公开（公告）日：2004-03-04

  The present invention relates to 2-aryl-5-trifluoromethylpyridines of the formula I 1 in which the variables m, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 and X have the meanings given in claim 1, and their agriculturally tolerated salts. Moreover, the invention relates to the use of compounds I and their salts as herbicides and/or for the desiccation and/or defoliation of plants, to herbicidal compositions and compositions for the desiccation and/or defoliation of plants comprising the compounds I and/or their salts as active substances.

  本发明涉及具有以下通式I中给定的变量m、R1、R2、R3、R4、R5、R6和X含义的2-芳基-5-三氟甲基吡啶，以及它们在农业中可容忍的盐。此外，本发明涉及化合物I及其盐作为除草剂和/或用于植物干燥和/或落叶的用途，以及包含化合物I和/或其盐作为活性物质的除草剂组合物和用于植物干燥和/或落叶的组合物。
• 1-aryl-4-alkyl halide-2(1h)-pyridones and their use as herbicides
  申请人：——

  公开号：US20030216257A1

  公开（公告）日：2003-11-20

  The use of 1-aryl-4-haloalkyl-2-[1H]-pyridones of the formula I 1 in which the variables are as defined in claim 1, and their use as herbicides, is described.

  本文描述了以公式I1表示的1-芳基-4-卤代烷基-2-[1H]-吡啶酮的使用，其中变量如权利要求1所定义的，并且它们的用途是作为除草剂。
• Oligonucleotide-ligand conjugates and process for their preparation
  申请人：ALNYLAM PHARMACEUTICALS, INC.

  公开号：US10808246B2

  公开（公告）日：2020-10-20

  The present invention relates to ligand conjugates of iRNA agents (such as siRNA) of the formula

  本发明涉及式如下的 iRNA 制剂（如 siRNA）的配体共轭物
• [EN] OLIGONUCLEOTIDE-LIGAND CONJUGATES AND PROCESS FOR THEIR PREPARATION<br/>[FR] CONJUGUÉS LIGANDS D'OLIGONUCLÉOTIDES ET PROCÉDÉ POUR LEUR PRÉPARATION
  申请人：ALNYLAM PHARMACEUTICALS INC

  公开号：WO2015006740A3

  公开（公告）日：2015-05-07