ethyl 2-chloro-4-ethylbenzoate | 1269027-14-6

• 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: ethyl 2-chloro-4-ethylbenzoate
• CAS: 1269027-14-6
• 化学式: C₁₁H₁₃ClO₂
• 分子量: 212.676
• InChiKey: SJUDPUBUDOEKNL-UHFFFAOYSA-N

物化性质

• 沸点：
  288.0±28.0 °C(Predicted)
• 密度：
  1.127±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  ethyl 2-chloro-4-ethylbenzoate 在 吡啶 、 sodium nitrate 、 硫酸 、 palladium 10% on activated carbon 、 水 、 氢气 、 caesium carbonate 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.25h， 生成 6-ethyl-1-methyl-5-[(phenylcarbonyl)amino]-3-(2,2,2-trifluoroethoxy)-1H-indole-2-carboxylic acid
  参考文献：
  名称：

  Synthesis and evaluation of hedgehog signaling inhibitor with novel core system

  摘要：

  As we previously reported, N-methylpyrrolo[3,2-c] pyridine derivatives 1 (TAK-441) was discovered as a clinical candidate of hedgehog (Hh) signaling inhibitor by modification of the upper part. We next focused on modification of the lower part including core skeletons to discover new Hh signaling inhibitors with novel core rings. Efforts to find novel chemotypes by using X-ray single crystal structure analysis led to some potent Hh signaling inhibitors (2c, 2d, 2e, 2f) with novel core ring systems, which had benzamide moiety at the 5-position as a key component for potent activity. The suppression of Gli1 expression with these new Hh signaling inhibitors were weaker than that of compound 1 (TAK-441) because of low pharmacokinetic property. We recognized again TAK-441 is a good compound as clinical candidate with good structural and pharmacokinetic advantages. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.05.036
• 作为产物：
  描述：

  ethyl 2-chloro-4-vinylbenzoate 在 5% barium hydroxide on palladium 氢气 作用下， 以 乙酸乙酯 为溶剂， 反应 8.0h， 以98%的产率得到ethyl 2-chloro-4-ethylbenzoate
  参考文献：
  名称：

  FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF

  摘要：

  公开号：

  EP2471789B9

文献信息

• Pyrazolopyrimidine derivatives or pharmaceutically acceptable salts thereof
  申请人：Unoki Gen

  公开号：US20070173519A1

  公开（公告）日：2007-07-26

  A pyrazolopyrimidine derivative represented by formula (1) and pharmaceutically acceptable salt thereof exhibit excellent inhibitory activity against MAPKAP-K2. Accordingly, medicines containing this compound as an active ingredient are expected to be effective for treating diseases mediated by MAPKAP-K2 such as, for example, inflammatory disorder, autoimmune diseases, destructive osteopathy, cancer and/or tumor growth.

  由式（1）表示的吡唑吡嘧啶衍生物及其药用盐对MAPKAP-K2表现出优异的抑制活性。因此，含有该化合物作为活性成分的药物预计对治疗由MAPKAP-K2介导的疾病，如炎症性疾病、自身免疫疾病、破坏性骨病、癌症和/或肿瘤生长等方面具有有效性。
• Pyrazolopyrimidine Derivatives or Pharmaceutically Acceptable Salts Thereof
  申请人：UNOKI Gen

  公开号：US20090054472A1

  公开（公告）日：2009-02-26

  A pyrazolopyrimidine derivative represented by formula (1) and pharmaceutically acceptable salt thereof exhibit excellent inhibitory activity against MAPKAP-K2. Accordingly, medicines containing this compound as an active ingredient are expected to be effective for treating diseases mediated by MAPKAP-K2 such as, for example, inflammatory disorder, autoimmune diseases, destructive osteopathy, cancer and/or tumor growth.

  式（1）所表示的吡唑并嘧啶衍生物及其药学上可接受的盐，表现出对MAPKAP-K2的优异抑制活性。因此，含有该化合物作为活性成分的药物预计将对由MAPKAP-K2介导的疾病具有治疗作用，例如，炎症性疾病、自身免疫性疾病、破坏性骨病、癌症和/或肿瘤生长。
• RETINOID COMPOUND, PREPARATION METHOD THEREFOR, INTERMEDIATES THEREOF AND APPLICATION THEREOF
  申请人：Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences

  公开号：EP3428155A1

  公开（公告）日：2019-01-16

  Disclosed are a retinoid compound, a preparation method therefor, intermediates thereof and an application thereof. The retinoid compound I of the present invention has a good tumor growth inhibition rate.

  本发明公开了一种维甲酸化合物、其制备方法、中间体及其应用。本发明的维甲酸化合物 I 具有良好的肿瘤生长抑制率。
• US7473694B2
  申请人：——

  公开号：US7473694B2

  公开（公告）日：2009-01-06
• US7557110B2
  申请人：——

  公开号：US7557110B2

  公开（公告）日：2009-07-07