tert-butyl (3-cyanophenoxy)acetate | 308272-30-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl (3-cyanophenoxy)acetate
• 英文别名: tert-butyl 2-(3-cyanophenoxy)acetate
• CAS: 308272-30-2
• 化学式: C₁₃H₁₅NO₃
• 分子量: 233.267
• InChiKey: DDJHULQPPWIHBC-UHFFFAOYSA-N

物化性质

• 沸点：
  330.5±22.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  59.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl (3-cyanophenoxy)acetate 在 lithium hydroxide 、 TEA 、 盐酸羟胺 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-[[2-(3-Carbamimidoylphenoxy)acetyl]amino]benzoic acid
  参考文献：
  名称：

  Design and synthesis of glycolic and mandelic acid derivatives as factor Xa inhibitors

  摘要：

  A series of glycolic and mandelic acid derivatives was synthesized and investigated for their factor Xa inhibitory activity. These analogues are highly potent and selective inhibitors against fXa. In a rabbit deep vein thrombosis model, compound 26 showed significant antithrombotic effects (81% inhibition of thrombus formation) at 1.1 muM plasma concentration following intravenous administration. (C) 2001 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(01)00447-4
• 作为产物：
  描述：

  溴乙酸叔丁酯 、 3-氰基苯酚 在 potassium carbonate 作用下， 生成 tert-butyl (3-cyanophenoxy)acetate
  参考文献：
  名称：

  Design and synthesis of glycolic and mandelic acid derivatives as factor Xa inhibitors

  摘要：

  A series of glycolic and mandelic acid derivatives was synthesized and investigated for their factor Xa inhibitory activity. These analogues are highly potent and selective inhibitors against fXa. In a rabbit deep vein thrombosis model, compound 26 showed significant antithrombotic effects (81% inhibition of thrombus formation) at 1.1 muM plasma concentration following intravenous administration. (C) 2001 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(01)00447-4

文献信息

• 1,3-Benzothiazinone derivatives, process for producing the same and use thereof
  申请人：Kajino Masahiro

  公开号：US20060052371A1

  公开（公告）日：2006-03-09

  As prophylactic and/or therapeutic agents for cardiovascular diseases, bone or joint diseases, infectious diseases, inflammatory diseases, kidney diseases, etc. having safe and excellent effects of cell death inhibition, MIF binding, etc., there are provided compounds represented by formula: [wherein, R 1 represents a halogen atom, etc., R 2 represents a group represented by formula: (wherein, R 3 represents hydrogen atom, an optionally substituted alkoxy, etc., R 4 represents hydrogen atom, bromine atom, cyano, etc., R 5 represents hydrogen atom, hydroxy, etc., R 6 represents hydrogen atom, etc., R 7 represents hydrogen atom, etc.) etc., and n represents an integer of 0 to 4] or salts thereof.

  本发明提供了一种预防和/或治疗心血管疾病、骨骼或关节疾病、感染性疾病、炎症性疾病、肾脏疾病等的化合物，具有细胞死亡抑制、MIF结合等安全和优异的效果，其化学式如下：[其中，R1代表卤原子等，R2代表以下式子表示的基团：（其中，R3代表氢原子、可选择取代的烷氧基等，R4代表氢原子、溴原子、氰基等，R5代表氢原子、羟基等，R6代表氢原子等，R7代表氢原子等），n代表0至4的整数]或其盐。
• 1,3-Benzothiazinone derivatives, process for producing the same use thereof
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07659267B2

  公开（公告）日：2010-02-09

  As prophylactic and/or therapeutic agents for cardiovascular diseases, bone or joint diseases, infectious diseases, inflammatory diseases, kidney diseases, etc. having safe and excellent effects of cell death inhibition, MIF binding, etc., there are provided compounds represented by formula: [wherein, R1 represents a halogen atom, etc., R2 represents a group represented by formula: (wherein, R3 represents hydrogen atom, an optionally substituted alkoxy, etc., R4 represents hydrogen atom, bromine atom, cyano, etc., R5 represents hydrogen atom, hydroxy, etc., R6 represents hydrogen atom, etc., R7 represents hydrogen atom, etc.) etc., and n represents an integer of 0 to 4] or salts thereof.

  作为心血管疾病、骨骼或关节疾病、传染病、炎症性疾病、肾脏疾病等的预防和/或治疗剂，具有细胞死亡抑制、MIF结合等安全和优异效果的化合物由以下公式表示：[其中，R1表示卤素原子等，R2表示由以下公式表示的基团：（其中，R3表示氢原子，可选取代的烷氧基等，R4表示氢原子，溴原子，氰基等，R5表示氢原子，羟基等，R6表示氢原子等，R7表示氢原子等），n表示0至4的整数]或其盐。
• EP1568697
  申请人：——

  公开号：——

  公开（公告）日：——
• Design and synthesis of glycolic and mandelic acid derivatives as factor Xa inhibitors
  作者：Ting Su、Yanhong Wu、Brandon Doughan、Kim Kane-Maguire、Charles K Marlowe、James P Kanter、John Woolfrey、Brian Huang、Paul Wong、Uma Sinha、Gary Park、John Malinowski、Stan Hollenbach、Robert M Scarborough、Bing-Yan Zhu

  DOI：10.1016/s0960-894x(01)00447-4

  日期：2001.9

  A series of glycolic and mandelic acid derivatives was synthesized and investigated for their factor Xa inhibitory activity. These analogues are highly potent and selective inhibitors against fXa. In a rabbit deep vein thrombosis model, compound 26 showed significant antithrombotic effects (81% inhibition of thrombus formation) at 1.1 muM plasma concentration following intravenous administration. (C) 2001 Published by Elsevier Science Ltd.