4-(3,5-二甲基苯氧基)丁酸乙酯 | 40324-66-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(3,5-二甲基苯氧基)丁酸乙酯
• 英文名称: ethyl 4-(3,5-dimethylphenoxy)butanoate
• CAS: 40324-66-1
• 化学式: C₁₄H₂₀O₃
• 分子量: 236.311
• InChiKey: JQMYGSJXKZORKA-UHFFFAOYSA-N

物化性质

• 沸点：
  138-140 °C(Press: 3 Torr)
• 密度：
  1.018±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(3,5-二甲基苯氧基)丁酸乙酯 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 生成 4-(3,5-dimethylphenoxy)butan-1-ol
  参考文献：
  名称：

  2-Aryloxytetrahydrofurans. Their Reductive Cleavage by Ether Solutions of AlH₂Cl and their Cleavage and Rearrangement by Ether Solutions of AlCl₃

  摘要：

  过量的AlH2Cl对2-芳氧基四氢呋喃的氢解反应，无论芳环上的取代基为何，都只产生预期的外向C-O键断裂产物，收率极高。没有检测到预期的环断裂产物4-芳氧基-1-丁醇。该反应比已知在相似条件下只产生环断裂产物的2-烷氧基四氢呋喃的AlH2Cl氢解反应要快得多。将2-芳氧基四氢呋喃或吡喃与AlCl3在醚中处理，会酸催化断裂为相应的酚和二氢呋喃或二氢吡喃，后者立即形成聚合物产物。对于那些芳环上没有取代基或芳环上带有电子给体基团的2-芳氧基四氢呋喃或吡喃，还会得到另一种产物，这种产物是由一个质子化的二氢呋喃或吡喃对酚的邻位或对位进行亲电攻击形成的。当2-芳氧基四氢呋喃与不足量的AlH2Cl氢解时，这些重排产物也会作为副产物产生，但数量很少。

  DOI：

  10.1139/v72-579
• 作为产物：
  描述：

  4-溴丁酸乙酯 、 3,5-二甲基苯酚 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以67%的产率得到4-(3,5-二甲基苯氧基)丁酸乙酯
  参考文献：
  名称：

  Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models

  摘要：

  The persistent reservoir of cells latently infected with human immunodeficiency virus (HIV)-integrated proviral DNA necessitates lifelong suppressive antiretroviral therapy (ART). Epigenetic targeted compounds have shown promise as potential latency-reversing agents; however, these drugs have undesirable toxicity and lack specificity for HIV. We utilized a novel HEK293-derived FlpIn dual-reporter cell line, which quantifies specific HIV provirus reactivation (LTR promoter) relative to nonspecific host cell gene expression (CMV promoter), to identify the 5-substituted 2-acylaminothiazole hit class. Here, we describe the optimization of the hit class, defining the functionality necessary for HIV gene activation and for improving in vitro metabolism and solubility. The optimized compounds displayed enhanced HIV gene expression in HEK293 and Jurkat 10.6 latency cellular models and increased unspliced HIV RNA in resting CD4+ T cells isolated from HIV-infected individuals on ART, demonstrating the potential of the 2-acylaminothiazole class as latency-reversing agents.

  DOI：

  10.1021/acs.jmedchem.9b00462

文献信息

• LINKERS FOR ANCHORING TARGETING LIGANDS
  申请人：McGhee William D.

  公开号：US20080305037A1

  公开（公告）日：2008-12-11

  An improved linker which lacks chiral centers between a hydrophobic anchor for coupling to lipid-based particles and a targeting agent has suitable hydrophobic/hydrophilic properties for use in vivo.

  一种改进的连接剂，其在疏水锚与靶向剂之间缺乏手性中心，适用于体内使用，具有适当的疏水/亲水性质，用于与基于脂质的颗粒耦合。
• Vitronectin receptor antagonist pharmaceuticals
  申请人：——

  公开号：US20020041878A1

  公开（公告）日：2002-04-11

  The present invention describes novel compounds of the formula: (Q) d -L n -C h , useful for the diagnosis and treatment of cancer, methods of imaging tumors in a patient, and methods of treating cancer in a patient. The present invention also provides novel compounds useful for monitoring therapeutic angiogenesis treatment and destruction of new angiogenic vasculature. The present invention further provides novel compounds useful for imaging atherosclerosis, restenosis, cardiac ischemia, and myocardial reperfusion injury. The present invention still further provides novel compounds useful for the treatment of rheumatoid arthritis. The pharmaceuticals are comprised of a targeting moiety that binds to a receptor that is upregulated during angiogenesis, an optional linking group, and a therapeutically effective radioisotope or diagnostically effective imageable moiety. The imageable moiety is a gamma ray or positron emitting radioisotope, a magnetic resonance imaging contrast agent, an X-ray contrast agent, or an ultrasound contrast agent.

  本发明描述了式中的新型化合物： (Q) d -L n -C h , 用于诊断和治疗癌症、患者肿瘤成像方法和患者癌症治疗方法。本发明还提供了用于监测治疗性血管生成治疗和新血管生成血管破坏的新型化合物。本发明进一步提供了用于动脉粥样硬化、再狭窄、心脏缺血和心肌再灌注损伤成像的新型化合物。本发明还进一步提供了用于治疗类风湿性关节炎的新型化合物。这些药物由与血管生成过程中上调的受体结合的靶向分子、任选连接基团和治疗有效的放射性同位素或诊断有效的可成像分子组成。可成像分子是伽马射线或正电子发射的放射性同位素、磁共振成像造影剂、X 射线造影剂或超声造影剂。
• WO2008/70291
  申请人：——

  公开号：——

  公开（公告）日：——
• BADILESCU I. I., REV. ROUM. CHIM. <RRCH-AX>, 1975, 20, NO 6, 761-774
  作者：BADILESCU I. I.

  DOI：——

  日期：——
• VITRONECTIN RECEPTOR ANTAGONIST PHARMACEUTICALS
  申请人：Du Pont Pharmaceuticals Company

  公开号：EP1140203A2

  公开（公告）日：2001-10-10