3-isobutyl-5-methylhexanoyl chloride | 59349-53-0

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 酰卤
• 英文名称: 3-isobutyl-5-methylhexanoyl chloride
• 英文别名: 2-isobutyl-4-methyl-valeryl chloride；4-Methyl-2-(2-methylpropyl)pentanoyl chloride
• CAS: 59349-53-0
• 化学式: C₁₀H₁₉ClO
• 分子量: 190.713
• InChiKey: NCKIABIBJOZDDE-UHFFFAOYSA-N

物化性质

• 沸点：
  207.5±8.0 °C(Predicted)
• 密度：
  0.938±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3-isobutyl-5-methylhexanoyl chloride 在 氨 、 水 作用下， 生成 2-isobutyl-4-methyl-valeric acid amide
  参考文献：
  名称：

  Bentley; Perkin, Journal of the Chemical Society, 1898, vol. 73, p. 49

  摘要：

  DOI：
• 作为产物：
  描述：

  异丁基丙二酸二乙酯 在 乙醇 、 sodium 、 三氯化磷 作用下， 生成 3-isobutyl-5-methylhexanoyl chloride
  参考文献：
  名称：

  Bentley; Perkin, Journal of the Chemical Society, 1898, vol. 73, p. 49

  摘要：

  DOI：

文献信息

• Pharmacological characterization of muscarinic receptors in mouse isolated urinary bladder smooth muscle
  作者：A Choppin、R M Eglen

  DOI：10.1038/sj.bjp.0704165

  日期：2001.8

  The pharmacological characteristics of muscarinic receptors in the male mice urinary bladder smooth muscle were studied. (+)‐Cis‐dioxolane, oxotremorine‐M, acetylcholine, carbachol and pilocarpine induced concentration‐dependent contractions of the urinary bladder smooth muscle (pEC50=6.6±0.1, 6.9±0.1, 6.7±0.1, 5.8±0.1 and 5.8±0.1, EMax=3.2±0.8 g, 2.7±0.4 g, 1.0±0.1 g, 2.7±0.3 and 0.9±0.2 g, respectively, n=4). These contractions were competitively antagonized by a range of muscarinic receptor antagonists (pKB values): atropine (9.22±0.09), pirenzepine (6.85±0.08), 4‐DAMP (8.42±0.14), methoctramine (5.96±0.05), p‐F‐HHSiD (7.48±0.09), tolterodine (8.89±0.13), AQ‐RA 741 (7.04±0.12), s‐secoverine (8.21±0.09), zamifenacin (8.30±0.17) and darifenacin (8.70±0.09). In this tissue, the pKB values correlated most favourably with pKi values for these compounds at human recombinant muscarinic M3 receptors. A significant correlation was also noted at human recombinant muscarinic m5 receptors given the poor discriminative ability of ligands between M3 and m5 receptors. In recontraction studies, in which the muscarinic M3 receptor population was decreased, and conditions optimized to study M2 receptor activation, methoctramine exhibited an affinity estimate consistent with muscarinic M3 receptors (pKB=6.23±0.14; pA2=6.16±0.03). Overall, these data study suggest that muscarinic M3 receptors are the predominant, if not the exclusive, subtype mediating contractile responses to muscarinic agonists in male mouse urinary bladder smooth muscle. British Journal of Pharmacology (2001) 133, 1035–1040; doi:10.1038/sj.bjp.0704165

  以下为将文本翻译成中文后的版本： < Jays 列表列表类型="明确标签"> < Jays 列表项> 雄性小鼠膀胱平滑肌中毒蕈碱受体的药理学特性进行了研究。 < Jays 列表项> (+)‐Cis‐dioxolane, oxotremorine‐M, acetylcholine, carbachol 和 pilocarpine 引起膀胱平滑肌浓度依赖性收缩（pEC < Jays 子> 50 =6.6±0.1, 6.9±0.1, 6.7±0.1, 5.8±0.1 和 5.8±0.1, E < Jays 子> max =3.2±0.8 g, 2.7±0.4 g, 1.0±0.1 g, 2.7±0.3 和 0.9±0.2 g, 分别，n=4）。这些收缩作用被一系列毒蕈碱受体拮抗剂竞争性拮抗（pK < Jays 子> B 值）：atropine（9.22±0.09），pirenzepine（6.85±0.08），4‐DAMP（8.42±0.14），methoctRAmine（5.96±0.05），p‐F‐HHSiD（7.48±0.09），tolterodine（8.89±0.13），AQ‐RA 741（7.04±0.12），s‐sECoverine（8.21±0.09），zamifenacin（8.30±0.17）和 darifenacin（8.70±0.09）。 < Jays 列表项> 在此组织中，pK < Jays 子> B 值与这些化合物在人源重组毒蕈碱 M < Jays 子> 3 受体上的 pK < Jays 子> i 值相关性最好。在人源重组毒蕈碱 m5 受体上也观察到显著相关性，因配体在 M < Jays 子> 3 和 m5 受体之间区分能力有限。 < Jays 列表项> 在重新收缩研究中，毒蕈碱 M < Jays 子> 3 受体群减少，并优化条件以研究 M < Jays 子> 2 受体激活时，methoctRAmine 的亲和力估计值与毒蕈碱 M < Jays 子> 3 受体一致（pK < Jays 子> B =6.23±0.14；pA < Jays 子> 2 =6.16±0.03）。 < Jays 列表项> 总体而言，这些数据研究表明，毒蕈碱 M < Jays 子> 3 受体是介导雄性小鼠膀胱平滑肌对毒蕈碱激动剂收缩反应的主要亚型，如果不是唯一的。 < Jays 突体> 英国药理学杂志 (2001) < Jays 粗体> 133 , 1035–1040; doi: < Jays 扩展链接 xmlns:xlink="http://www.w3.org/1999/xlink" 扩展链接类型="doi" xlink:href="10.1038/sj.bjp.0704165"> 10.1038/sj.bjp.0704165 希望这段翻译对您有所帮助！
• Basic esters of monoalkyl isobutyl acetic acids
  申请人：FIRM J R GEIGY A G

  公开号：US02417208A1

  公开（公告）日：1947-03-11

  Basic esters of monoalkyl-isobutyl-acetic acids are prepared by reacting said acids or their reactive functional derivatives, i.e. their halides, esters or anhydrides, with amino alcohols, viz. amino-alkanols or cycloalkanols substituted in the amino group by two alkyl groups which may form part of a ring, if necessary in the presence of a condensation agent, by reacting the acids or their salts with reactive esters of the said amino alcohols such as their esters with hydrogen halides or arylsulphonic acids; or by converting the said acids into their halogen alkyl esters and reacting these with secondary amines. The halogen alkyl esters may be prepared by reacting the said acids or their halides, esters or anhydrides with alkylene halohydrin or salts of the acids with alkylene halohydrin or alkylene dihalide, and replacing any hydroxyl groups by halogen. The basic esters have cramp-relieving properties and their salts are water soluble. In examples: (1) n-propyl-isobutyl-acetic acid chloride is heated with b -diethylaminoethanol and the basic ester isolated. Dimethylaminoethanol, dimethyl- (or ethyl) aminopropanol, piperidinoethanol and m-dimethylaminocyclohexanol may be used similarly; (2) di-isobutyl-acetic acid is heated with b -chlorethyl-diethylamine and potash in acetic ester and the ester recovered. n-Butyl-(or amyl) isobutyl-acetic acid may be converted similarly; (3) di-isobutyl-acetic acid chloride is converted with ethylene chlorhydrin in presence of pyridine and the recovered b -chlorethyl ester reacted with piperidine.

  通过与氨基醇反应，可以制备单烷基异丁基乙酸的基本酯，其中所述酸或其活性官能衍生物（即其卤化物、酯或酐）与氨基醇反应，即氨基烷醇或环烷醇，其氨基上被两个烷基取代，这些烷基可能构成环的一部分，必要时在缩合剂的存在下，通过将酸或其盐与所述氨基醇的活性酯反应，例如与氢卤化物或芳基磺酸的酯反应；或者通过将所述酸转化为其卤代烷基酯，然后将其与二级胺反应。这些卤代烷基酯可以通过将所述酸或其卤化物、酯或酐与烷基卤水合物或酸的盐以及烷基卤水合物或烷基二卤代烷烃反应，然后用卤素替换任何羟基来制备。这些基本酯具有缓解痉挛的特性，其盐是水溶性的。在示例中：（1）正丙基异丁基乙酸氯化物与双乙醇胺反应，得到基本酯。类似地，也可以使用二甲基氨基乙醇、二甲基（或乙基）氨基丙醇、哌啶乙醇和间二甲基氨基环己醇；（2）二异丁基乙酸与β-氯乙基-二乙胺和醋酸钾在乙酸酯中加热，然后回收酯。正丁基（或戊基）异丁基乙酸可以类似地转化；（3）二异丁基乙酸氯化物与乙烯氯水合物在吡啶存在下反应，然后回收的β-氯乙酯与哌啶反应。
• BE861894
  申请人：——

  公开号：——

  公开（公告）日：——
• α-Arylidene Diacylglycerol-Lactones (DAG-Lactones) as Selective Ras Guanine-Releasing Protein 3 (RasGRP3) Ligands
  作者：Jihyae Ann、Agnes Czikora、Amandeep S. Saini、Xiaoling Zhou、Gary A. Mitchell、Nancy E. Lewin、Megan L. Peach、Peter M. Blumberg、Jeewoo Lee

  DOI：10.1021/acs.jmedchem.8b00661

  日期：2018.7.26

  Diacylglycerol-lactones have proven to be a powerful template for the design of potent ligands targeting CI domains, the recognition motif for the cellular second messenger diacylglycerol. A major objective has been to better understand the structure activity relations distinguishing the seven families of signaling proteins that contain such domains, of which the protein kinase C (PKC) and RasGRP families are of particular interest. Here, we synthesize a series of aryl- and alkyl-substituted diacylglycerol-lactones and probe their relative selectivities for RasGRP3 versus PKC. Compound 96 showed 73-fold selectivity relative to PKC alpha 45 and 45-fold selectivity relative to PKC epsilon for in vitro binding activity. Likewise, in intact cells, compound 96 induced Ras activation, a downstream response to RasGRP stimulation, with 8-29 fold selectivity relative to PKC delta S299 phosphorylation, a measure of PKC delta stimulation.
• 1-alkyl-4-hydroxy-piperidine esters of alkyl substituted acetic acids
  申请人：GEIGY AG J R

  公开号：US02506605A1

  公开（公告）日：1950-05-09