2-methyl-1,3-dithiane-2-carboxylic acid | 4901-19-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代缩醛
• 英文名称: 2-methyl-1,3-dithiane-2-carboxylic acid
• 英文别名: 2-methyl-[1,3]dithiane-2-carboxylic acid；2-Methyl-<1,3>-dithian-2-carbonsaeure；2-Methyl-1,3-dithian-2-carbonsaeure
• CAS: 4901-19-3
• 化学式: C₆H₁₀O₂S₂
• 分子量: 178.276
• InChiKey: ACXLONBAKWHVFB-UHFFFAOYSA-N

物化性质

• 熔点：
  133-135 °C
• 沸点：
  338.6±42.0 °C(Predicted)
• 密度：
  1.310±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  87.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-methyl-1,3-dithiane-2-carboxylic acid 在 zinc diacetate 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 26.5h， 生成 (3aR,8aS)-2-(2-methyl-1,3-dithian-2-yl)-8,8a-dihydro-3aH-indeno-[1,2-d]-[1,3]-oxazole
  参考文献：
  名称：

  Chiral oxazoline-1,3-dithianes: new effective nitrogen–sulfur donating ligands in asymmetric catalysis

  摘要：

  A series of new chiral oxazoline-1,3-dithianes has been easily synthesized and used as ligands for asymmetric catalysis. The conjugate addition of Et2Zn to enones resulted in ees of up to 69%, whereas the Pd-catalyzed allylic alkylation led to the expected products in almost quantitative yields and up to 90% enantioselectivity. The ligand's conformation has been explored using a combination of X-ray and NMR measurements, indicating the presence of a remarkable anomeric effect, which accounts for the preference of the oxazoline ring for the axial location. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2005.08.043
• 作为产物：
  描述：

  1,3-二噻烷-2-甲酸乙酯 在 氢氧化钾 、 正丁基锂 、 oxonium 、 水 、 叔丁醇 作用下， 反应 1.0h， 生成 2-methyl-1,3-dithiane-2-carboxylic acid
  参考文献：
  名称：

  Bates, Gordon S.; Ramaswamy, S., Canadian Journal of Chemistry, 1980, vol. 58, p. 716 - 722

  摘要：

  DOI：

文献信息

• Chemoselective (Trans)thioacetalization of Carbonyl Compounds with a Reusable Lewis Acid-Surfactant-Combined Copper Bis(dodecyl sulfate) Catalyst in Water
  作者：Shiue-Shien Weng、Shen-Chun Chang、Tsuan-Hao Chang、Jong-Pyng Chyn、Shu-Wei Lee、Chao-An Lin、Fong-kuang Chen

  DOI：10.1055/s-0029-1218693

  日期：2010.5

  A Lewis acid-surfactant-combined copper bis(dodecyl sulfate) [Cu(DS)2] catalyst served as an efficient and reusable catalyst for the thioacetalization and transthioacetalization of carbonyl compounds and O,O-acetals in water at room temperature. Some of the major advantages of this procedure are high chemoselectivity, ease of operation and purification without any organic solvent, and high yields.

  路易斯酸表面活性剂复合物铜双(十二烷基硫酸) [Cu(DS)2] 催化剂是一种高效且可重复使用的催化剂，在室温下水中催化羰基化合物和O,O-缩醛的硫缩醛化和硫缩醛转移反应。该方法的主要优点包括高化学选择性、操作和纯化简便且无需任何有机溶剂、高产率。
• TRICYCLIC GUANIDINE DERIVATIVE
  申请人：Sunovion Pharmaceuticals Inc.

  公开号：US20160083400A1

  公开（公告）日：2016-03-24

  Disclosed are compounds useful as inhibitors of Phosphodiesterase 1 (PDE1), compositions thereof, and methods of using the same.

  揭示了作为磷酸二酯酶1（PDE1）抑制剂有用的化合物，以及它们的组合物和使用方法。
• ORALLY AVAILABLE VIRIDIOFUNGIN DERIVATIVE POSSESSING ANTI-HCV ACTIVITY
  申请人：Chugai Seiyaku Kabushiki Kaisha

  公开号：US20150210666A1

  公开（公告）日：2015-07-30

  An object of the present invention is to provide a compound that is useful as an orally available anti-HCV agent. The present invention relates to a compound represented by formula (1) or a pharmaceutically acceptable salt thereof. This compound has an anti-HCV activity and is useful as a medicine.

  本发明的目的是提供一种可口服的抗丙型肝炎病毒药物化合物。本发明涉及一种由式（1）所表示的化合物或其药学上可接受的盐。该化合物具有抗丙型肝炎病毒的活性，是一种有用的药物。
• ORALLY ADMINISTRABLE VIRIDIOFUNGIN DERIVATIVE HAVING ANTI-HCV ACTIVITY
  申请人：Chugai Seiyaku Kabushiki Kaisha

  公开号：EP2886530A1

  公开（公告）日：2015-06-24

  An object of the present invention is to provide a compound that is useful as an orally available anti-HCV agent. The present invention relates to a compound represented by formula (1) or a pharmaceutically acceptable salt thereof. This compound has an anti-HCV activity and is useful as a medicine.

  本发明的目的是提供一种可用作口服抗 HCV 药物的化合物。本发明涉及一种由式（1）表示的化合物或其药学上可接受的盐。该化合物具有抗 HCV 活性，可用作药物。
• BATES G. S.; RAMASWAMY S., CAN. J. CHEM., 1980, 58, NO 7, 716-722
  作者：BATES G. S.、 RAMASWAMY S.

  DOI：——

  日期：——