2-methylthioethyl 1,1-dimethylacetate | 503816-66-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-methylthioethyl 1,1-dimethylacetate
• 英文别名: 2-methylthioethyl pivalate；Propanoic acid, 2,2-dimethyl-, 2-(methylthio)ethyl ester；2-methylsulfanylethyl 2,2-dimethylpropanoate
• CAS: 503816-66-8
• 化学式: C₈H₁₆O₂S
• 分子量: 176.28
• InChiKey: RTFIULSJXOUJLV-UHFFFAOYSA-N

物化性质

• 沸点：
  226.4±23.0 °C(Predicted)
• 密度：
  0.989±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  11
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-氨基-4-氯苯甲酸甲酯 、 2-methylthioethyl 1,1-dimethylacetate 在 磺酰氯 、 2,3,5-三甲基吡啶 、 TEA 作用下， 以 甲苯 为溶剂， 生成 Methyl 3-amino-4-chloro-2-[2-(2,2-dimethylpropanoyloxy)-1-methylsulfanylethyl]benzoate
  参考文献：
  名称：

  Practical Synthesis and Elaboration of Methyl 7-Chloroindole-4-carboxylate

  摘要：

  A synthesis of a previously unknown indole derivative is presented. The route reported herein allows for the preparation of multihundred gram quantities of material without any chromatographic purification. Conditions are presented for the Pd-catalyzed elaboration of one of the "diversity generating elements" of this important pharmacophore.

  DOI：

  10.1021/jo026434p
• 作为产物：
  描述：

  2-甲硫基乙醇 、 三甲基乙酰氯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 以96.8%的产率得到2-methylthioethyl 1,1-dimethylacetate
  参考文献：
  名称：

  Practical Synthesis and Elaboration of Methyl 7-Chloroindole-4-carboxylate

  摘要：

  A synthesis of a previously unknown indole derivative is presented. The route reported herein allows for the preparation of multihundred gram quantities of material without any chromatographic purification. Conditions are presented for the Pd-catalyzed elaboration of one of the "diversity generating elements" of this important pharmacophore.

  DOI：

  10.1021/jo026434p

文献信息

• Bicycloheteroaryl compounds as P2X7 modulators and uses thereof
  申请人：Kelly G. Michael

  公开号：US20070225324A1

  公开（公告）日：2007-09-27

  Bicycloheteroaryl compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  折环杂环芳基化合物的化学式如下所示： 这些化合物可以制备成药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，例如疼痛、炎症、创伤等。
• Bicycloheteroaryl Compounds as P2x7 Modulators and Uses Thereof
  申请人：Kelly Michael G.

  公开号：US20100292235A1

  公开（公告）日：2010-11-18

  Bicycloheteroaryl compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  本文披露了具有以下式子表示的双环杂芳基化合物：这些化合物可以制备为药物组合物，并可用于哺乳动物，包括人类的预防和治疗各种病症，例如疼痛、炎症、创伤等，但不限于此。
• BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF
  申请人：Second Genome, Inc.

  公开号：EP1933622B1

  公开（公告）日：2016-03-09
• 4,7-Disubstituted indoles and methods of making
  申请人：IRM LLC

  公开号：US20040110944A1

  公开（公告）日：2004-06-10

  The present invention provides, compounds, methods and compositions of biologically important indoles. In addition, the present invention provides synthesis methods for substituting leaving groups at positions 4 and 7 of the indole ring as diversity generating elements.
• US6906096B2
  申请人：——

  公开号：US6906096B2

  公开（公告）日：2005-06-14