tert-Butyl trifluoroacetoacetate | 26717-75-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: tert-Butyl trifluoroacetoacetate
• 英文别名: tert-butyl 4,4,4-trifluoro-3-oxobutanoate；4,4,4-trifluoro-3-oxo-butyric acid tert-butyl ester
• CAS: 26717-75-9
• 化学式: C₈H₁₁F₃O₃
• 分子量: 212.169
• InChiKey: DRDDHIGPIFREMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tert-Butyl trifluoroacetoacetate 在 水 作用下， 生成 4,4,4-Trifluoro-3,3-dihydroxy-butyric acid tert-butyl ester
  参考文献：
  名称：

  Convenient preparation of trifluoroacetyl Meldrum’s acid and its use as a building block for trifluoromethyl-containing compounds

  摘要：

  三氟乙酰梅氏酸的制备非常方便，可用于合成含三氟甲基的化合物。

  DOI：

  10.1039/a608104e
• 作为产物：
  描述：

  2,2-Dimethyl-5-(2,2,2-trifluoro-1-hydroxy-ethylidene)-[1,3]dioxane-4,6-dione 、 叔丁醇 以 氯仿 为溶剂， 反应 72.0h， 以80%的产率得到tert-Butyl trifluoroacetoacetate
  参考文献：
  名称：

  Convenient preparation of trifluoroacetyl Meldrum’s acid and its use as a building block for trifluoromethyl-containing compounds

  摘要：

  三氟乙酰梅氏酸的制备非常方便，可用于合成含三氟甲基的化合物。

  DOI：

  10.1039/a608104e

文献信息

• [EN] PROCESS FOR PREPARATION OF 4,4,4- TRIFLUOROBUT-2-EN-1-OL AND INTERMEDIATE THEREOF<br/>[FR] PROCÉDÉ DE PRÉPARATION DE 4,4,4-TRIFLUOROBUT-2-ÈNE-1-OL ET INTERMÉDIAIRE DE CELUI-CI
  申请人：SRF LTD

  公开号：WO2020148780A1

  公开（公告）日：2020-07-23

  The present invention provides a process for preparation of 4,4,4- trifluorobut-2-en-1-ol from alkyl 4,4,4-trifluorobut-2-enoate and also provides one step process for preparation of alkyl 4,4,4-trifluorobut-2-enoate from corresponding hydroxy derivative using mild and easily available reagents.

  本发明提供了一种从烷基4,4,4-三氟丁-2-烯酸酯制备4,4,4-三氟丁-2-烯-1-醇的方法，并且提供了一步法制备烷基4,4,4-三氟丁-2-烯酸酯的方法，该方法使用温和且易得的试剂从相应的羟基衍生物制备。
• Isoxazole derivative as mutant isocitrate dehydrogenase 1 inhibitor
  申请人：Daiichi Sankyo Company, Limited

  公开号：US10040791B2

  公开（公告）日：2018-08-07

  It has been found that a compound of the general formula (I) having an isoxazole skeleton has excellent inhibitory activity against mutant IDH1 protein and inhibits the production of 2-HG by this protein, while the compound is also capable of effectively inhibiting the growth of various tumors expressing the protein. In the formula, R1, R2, R3, Y, and Z are as defined in claim 1.

  研究发现，具有异噁唑骨架的通式（I）化合物对突变型 IDH1 蛋白具有极好的抑制活性，并能抑制该蛋白产生 2-HG，同时该化合物还能有效抑制表达该蛋白的各种肿瘤的生长。 式中，R1、R2、R3、Y 和 Z 如权利要求 1 所定义。
• ISOXAZOLE DERIVATIVE AS MUTATED ISOCITRATE DEHYDROGENASE 1 INHIBITOR
  申请人：Daiichi Sankyo Company, Limited

  公开号：EP3202766B1

  公开（公告）日：2019-12-25
• Discovery and optimization of pyrazole amides as antagonists of CCR1
  作者：Christian Harcken、Christopher Sarko、Can Mao、John Lord、Brian Raudenbush、Hossein Razavi、Pingrong Liu、Alan Swinamer、Darren Disalvo、Thomas Lee、Siqi Lin、Alison Kukulka、Heather Grbic、Mita Patel、Monica Patel、Kim Fletcher、David Joseph、Della White、Laura Amodeo、Karen Berg、Maryanne Brown、David S. Thomson

  DOI：10.1016/j.bmcl.2018.11.015

  日期：2019.2

  A HTS screen for CCR1 antagonists afforded a novel sub-micromolar hit 5 containing a pyrazole core. In this report the design, optimization, and SAR of novel CCR1 antagonists based on a pyrazole core motif is presented. Optimization led to the advanced candidate compounds (S)-16q and (S)-16r with 250-fold improved CCR1 potency, excellent off-target selectivity and attractive drug-like properties.
• Structure–Activity Relationship Studies of Ethyl 2-[(3-Methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-κB Mediated Gene Expression
  作者：Moorthy S.S. Palanki、Leah M. Gayo-Fung、Graziella I. Shevlin、Paul Erdman、Mark Sato、Mark Goldman、Lynn J. Ransone、Cheryl Spooner

  DOI：10.1016/s0960-894x(02)00517-6

  日期：2002.9

  Several analogues of ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate (1) were synthesized and tested as inhibitors of AP-1 and NF-kappaB mediated transcriptional activation in Jurkat T cells. From our SAR work, ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))-N-methylamino]-4-(trifluoromethyl)-pyrimidine-5-carboxylate was identified as a novel and potent inhibitor. (C) 2002 Elsevier Science Ltd. All rights reserved.