chlorooxoacetic acid isobutyl ester | 86141-30-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: chlorooxoacetic acid isobutyl ester
• 英文别名: Oxalsaeure-isobutylester-chlorid；oxalic acid-chloride isobutyl ester；Oxalsaeure-chlorid-isobutylester；Chlorooxoacetic acid isobutyl ester；2-methylpropyl 2-chloro-2-oxoacetate
• CAS: 86141-30-2
• 化学式: C₆H₉ClO₃
• 分子量: 164.589
• InChiKey: FCEMRJIKRVSQLE-UHFFFAOYSA-N

物化性质

• 沸点：
  75-76 °C(Press: 3 Torr)
• 密度：
  1.176±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  chlorooxoacetic acid isobutyl ester 在 tris(acetonitrile)(η5-pentamethylcyclopentadienyl)rhodium(III) hexafluoroantimonate 、 silver(I) acetate 、 potassium carbonate 、 三乙胺 、 对甲苯磺酰氯 、 苯氧乙酸 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 、 均三甲苯 为溶剂， 反应 29.0h， 生成 (2s*,3aR*,3a¹r*,5E,9E,10aS*)-isobutyl 5,9-dibenzylidene-3a,10a-dimethyl-2,3,3a,4,5,9,10,10a-octahydro-1H-2,3a¹-epoxypyrene-2-carboxylate
  参考文献：
  名称：

  通过串联C–H活化/分子内Diels–Alder / 1,3-偶极环加成反应一锅合成十氢py

  摘要：

  已成功开发了一种新颖的十氢involving合成方法，该方法以重氮为直接基，通过串联铑催化的C–H活化/分子间Diels–Alder反应/ 1,3-偶极环加成级联过程。这种一站式策略的优势是非常简单，高效，高度立体选择性和独特的产品结构。

  DOI：

  10.1021/acs.orglett.6b02768
• 作为产物：
  描述：

  Dichlor-butyloxy-essigsaeure-isobutylester 生成 chlorooxoacetic acid isobutyl ester
  参考文献：
  名称：

  Ivashchenko,Ya.N.; Moshchitskii,S.D., Journal of general chemistry of the USSR, 1964, vol. 34, p. 610 - 613

  摘要：

  DOI：

文献信息

• NEPRILYSIN INHIBITORS
  申请人：HUGHES Adam D.

  公开号：US20130109639A1

  公开（公告）日：2013-05-02

  In one aspect, the invention relates to compounds having the formula: where R 1 -R 6 , a, b, and Z are as defined in the specification, or a pharmaceutically acceptable salt thereof. These compounds have neprilysin inhibition activity. In another aspect, the invention relates to pharmaceutical compositions comprising such compounds; methods of using such compounds; and processes and intermediates for preparing such compounds.

  在一个方面，该发明涉及具有以下结构式的化合物： 其中R1-R6，a，b和Z如规范中定义，或其药学上可接受的盐。这些化合物具有神经肽酶抑制活性。在另一个方面，该发明涉及包含这些化合物的药物组合物；使用这些化合物的方法；以及制备这些化合物的过程和中间体。
• Design, Synthesis and Insecticidal Activities of Novel<i>N</i>-Oxalyl Derivatives of Neonicotinoid Compound
  作者：Yu Zhao、Gang Wang、Yongqiang Li、Suhua Wang、Zhengming Li

  DOI：10.1002/cjoc.201090099

  日期：2010.1

  Ten novel neonicotinoid derivatives containing N‐oxalyl groups were designed and synthesized, and their structures were characterized by 1H NMR, MS, IR, elemental analysis and single crystal X‐ray diffraction analysis. The insecticidal activities of the new compounds were evaluated. The results of bioassays indicated that some of these title compounds exhibited excellent insecticidal activities.

  设计并合成了十个含有N-草酰基的新烟碱类衍生物，并通过1 H NMR，MS，IR，元素分析和单晶X射线衍射分析对它们的结构进行了表征。评价了新化合物的杀虫活性。生物测定的结果表明，这些标题化合物中的一些表现出优异的杀虫活性。
• Neprilysin inhibitors
  申请人：Hughes Adam D.

  公开号：US08691868B2

  公开（公告）日：2014-04-08

  In one aspect, the invention relates to compounds having the formula: where R1-R6, a, b, and Z are as defined in the specification, or a pharmaceutically acceptable salt thereof. These compounds have neprilysin inhibition activity. In another aspect, the invention relates to pharmaceutical compositions comprising such compounds; methods of using such compounds; and processes and intermediates for preparing such compounds.

  在一方面，本发明涉及具有以下式子的化合物：其中R1-R6，a，b和Z如规范中所定义，或其药学上可接受的盐。这些化合物具有抑制酶切割酶活性。在另一方面，本发明涉及包括这些化合物的制药组合物；使用这些化合物的方法；以及制备这些化合物的过程和中间体。
• Anschuetz, Justus Liebigs Annalen der Chemie, 1889, vol. 254, p. 18
  作者：Anschuetz

  DOI：——

  日期：——
• Synthesis, Crystal Structure, and Insecticidal Activity of Novel <i>N</i>-Alkyloxyoxalyl Derivatives of 2-Arylpyrrole
  作者：Yu Zhao、Chunhui Mao、Yongqiang Li、Pengxiang Zhang、Zhiqiang Huang、Fuchun Bi、Runqiu Huang、Qingmin Wang

  DOI：10.1021/jf801311h

  日期：2008.8.1

  Two series of novel N-alkyloxyoxalyl derivatives of 2-arylpyrrole were synthesized, and their structures were characterized by (1)H NMR spectroscopy, elemental analysis, and single-crystal X-ray diffraction analysis. The insecticidal activities of the new compounds were evaluated. The results of bioassays indicated that some of these title compounds exhibited excellent insecticidal activities, and their insecticidal activities against oriental armyworm, mosquito, and spider mite are comparable to those of the commercialized Chlorfenapyr.