3-氧代丙酸叔丁酯 | 108350-21-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-氧代丙酸叔丁酯
• 英文名称: 3-oxo-propionic acid tert-butyl ester
• 英文别名: tert-butyl 3-oxopropanoate；tert-butyl formylacetate；t-Butyl formylacetate；t-butylformylacetate
• CAS: 108350-21-6
• 化学式: C₇H₁₂O₃
• 分子量: 144.17
• InChiKey: DJXQBXDUGONRMQ-UHFFFAOYSA-N

物化性质

• 沸点：
  174.6±23.0 °C(Predicted)
• 密度：
  0.994±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332
• 储存条件：
  -20°C，密封，干燥，惰性气体

反应信息

• 作为反应物：
  描述：

  3-氧代丙酸叔丁酯 在 sodium hydroxide 作用下， 生成 t-butyl diformylacetate
  参考文献：
  名称：

  Sato, Masayuki; Takayama, Kazuhisa; Sekiguchi, Keiko, Chemistry Letters, 1989, p. 1925 - 1928

  摘要：

  DOI：
• 作为产物：
  描述：

  (E)-di(tert-butyl) 3-hexenedioate 在 臭氧 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以100%的产率得到3-氧代丙酸叔丁酯
  参考文献：
  名称：

  An efficient procedure for the synthesis of formylacetic esters

  摘要：

  An efficient synthesis of formylacetic esters via ozonolysis of trans-beta-hydromuconic esters followed by a solid-supported triphenylphosphine reduction has been developed. In addition, an extension toward formylacetic amides and a one-pot preparation of more stable intermediates which can be used for further transformations are also described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.10.021

文献信息

• 2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE DERIVATIVE AND MEDICINAL COMPOSITION
  申请人：Wakamoto Pharmaceutical Co., Ltd.

  公开号：EP1820799A1

  公开（公告）日：2007-08-22

  The present invention has its object to provide a 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine derivative represented with the Formula (1) , or the pharmaceutically acceptable salt, which is effective as a therapeutic and prophylactic agent for diabetes, diabetic nephropathy, or glomerulosclerosis.

  本发明的目的是提供一种用化学式（1）表示的2,3,4,5-四氢-1H-1,5-苯二氮䓬衍生物，或其药学上可接受的盐，作为治疗和预防糖尿病、糖尿病肾病或肾小球硬化的药剂。
• Heterocyclic Anti-Viral Compounds Comprising Metabolizable Moieties And Their Uses
  申请人：Singh Rajinder

  公开号：US20060247287A1

  公开（公告）日：2006-11-02

  The present invention relates to prodrugs and compositions thereof useful for treating or preventing Hepatitis C virus (HCV) infections. In particular, the present invention relates to prodrugs of substituted diphenyl-, diheteroaryl- and mixed phenyl heteroaryl substituted five-membered heterocycle compounds, compositions comprising the compounds and the use of such compounds and compositions to inhibit HCV replication and/or proliferation as a therapeutic approach towards the treatment and/or prevention of HCV infections in humans and animals.

  本发明涉及前药及其组合物，用于治疗或预防丙型肝炎病毒（HCV）感染。具体而言，本发明涉及取代二苯基、二杂环基和混合苯基杂环基取代的五元杂环化合物的前药，包含该化合物的组合物以及利用这些化合物和组合物来抑制HCV复制和/或增殖，作为治疗和/或预防人类和动物HCV感染的治疗方法。
• NOVEL OLEFIN DERIVATIVE
  申请人：Matsumura Akira

  公开号：US20150246938A1

  公开（公告）日：2015-09-03

  The object of the present invention is to provide novel compounds having ACC2 inhibiting activity. In addition, the object of the present invention is to provide a pharmaceutical composition comprising the compound. A compound of formula (I′): wherein R 1 is substituted or unsubstituted aryl etc., R 2 is each independently hydrogen, substituted or unsubstituted alkyl etc., R 3 is each independently hydrogen, substituted or unsubstituted alkyl etc., n is an integer from 0 to 3, R 12 is hydrogen, substituted or unsubstituted alkyl etc., Ring A is aromatic carbocycle or aromatic heterocycle, R 9 is substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl etc., m is an integer from 0 to 4, R 4 and R 5 is each independently hydrogen, substituted or unsubstituted alkyl etc., R 6 is substituted or unsubstituted alkyl, substituted or unsubstituted alkenyl etc., R 13 is hydrogen, substituted or unsubstituted alkyl etc., X 5 is bond etc., R 7 is hydrogen or substituted or unsubstituted alkyl, R 8 is substituted or unsubstituted alkylcarbonyl, substituted or unsubstituted alkenylcarbonyl etc.

  本发明的目的是提供具有ACC2抑制活性的新型化合物。此外，本发明的目的是提供包含该化合物的药物组合物。 公式(I′)的化合物： 其中R1是取代或未取代的芳基等， R2各自独立为氢，取代或未取代的烷基等， R3各自独立为氢，取代或未取代的烷基等， n是0到3的整数， R12是氢，取代或未取代的烷基等， 环A是芳香碳环或芳香杂环， R9是取代或未取代的烷基，取代或未取代的烯基等， m是0到4的整数， R4和R5各自独立为氢，取代或未取代的烷基等， R6是取代或未取代的烷基，取代或未取代的烯基等， R13是氢，取代或未取代的烷基等， X5是键等， R7是氢或取代或未取代的烷基， R8是取代或未取代的烷基碳酰，取代或未取代的烯基碳酰等。
• A Peptoid with Extended Shape in Water
  作者：Jumpei Morimoto、Yasuhiro Fukuda、Daisuke Kuroda、Takumu Watanabe、Fumihiko Yoshida、Mizue Asada、Toshikazu Nakamura、Akinobu Senoo、Satoru Nagatoishi、Kouhei Tsumoto、Shinsuke Sando

  DOI：10.1021/jacs.9b04371

  日期：2019.9.18

  biological application of oligo-NSG. Here, we propose oligo(N-substituted alanine) (oligo-NSA) as a peptoid that forms a defined shape in water. The synthetic method established in this study enabled the first isolation and conformational study of optically pure oligo-NSA. Computational simulations, crystallographic studies and spectroscopic analysis demonstrated the well-defined extended shape of oligo-NSA

  术语“类肽”是几十年前引入的，用于描述比肽具有更好的物理化学和药代动力学特性的肽类似物。Oligo（N-取代甘氨酸）（oligo-NSG）由于其高蛋白水解抗性和膜渗透性，先前被提议作为拟肽。然而，oligo-NSG 在构象上是灵活的，并且很难确保在水中形成明确的形状。这种构象灵活性严重限制了 oligo-NSG 的生物学应用。在这里，我们提出 oligo（N-取代丙氨酸）（oligo-NSA）作为在水中形成定义形状的拟肽。本研究中建立的合成方法使光学纯 oligo-NSA 的首次分离和构象研究成为可能。计算模拟，晶体学研究和光谱分析证明了由骨架空间效应实现的 oligo-NSA 的明确扩展形状。这种新的类肽在没有任何 N 取代基的帮助下实现了受约束的构象，并作为在水中明确定义的三维空间中显示官能团的支架，从而导致有效的生物分子识别。
• The Total Synthesis of (−)-7-Deoxyloganin via <i>N</i>-Heterocyclic Carbene Catalyzed Rearrangement of α,β-Unsaturated Enol Esters
  作者：Lisa Candish、David W. Lupton

  DOI：10.1021/ol101983h

  日期：2010.11.5

  The diastereoselective N-heterocyclic carbene (NHC) catalyzed rearrangement of α,β-unsaturated enol ester (S)-2b has been used to assemble dihydropyranone (S)-3b, a material embodying the bicyclic core of the iridoid family of natural products. Elaboration of this intermediate, by chemoselective reduction followed by stereoselective β-glycosylation, has allowed the total synthesis of (−)-7-deoxyloganin

  α，β-不饱和烯醇酯（S）-2b的非对映选择性N-杂环卡宾（NHC）催化的重排已用于组装二氢吡喃酮（S）-3b，该材料体现了天然产品虹彩家族的双环核。通过化学选择性还原，然后进行立体选择性β-糖基化来精制该中间体，已经可以在随后的四个步骤中完成（-）-7-脱氧loganin（1）的总合成。