Decan-4-yl 4-methylbenzenesulfonate | 65949-99-7

• 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: Decan-4-yl 4-methylbenzenesulfonate
• 英文别名: decan-4-yl 4-methylbenzenesulfonate
• CAS: 65949-99-7
• 化学式: C₁₇H₂₈O₃S
• 分子量: 312.474
• InChiKey: BRIXWTOHJXVTDM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  21
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Decan-4-yl 4-methylbenzenesulfonate 在 potassium tert-butylate 、 叔丁醇 作用下， 生成 反式-4-癸烯
  参考文献：
  名称：

  Zavada, Jiri; Pankova, Magdalena, Collection of Czechoslovak Chemical Communications, 1980, vol. 45, # 8, p. 2171 - 2178

  摘要：

  DOI：
• 作为产物：
  描述：

  4-正癸醇 在 对甲苯磺酰氯 作用下， 以 吡啶 为溶剂， 生成 Decan-4-yl 4-methylbenzenesulfonate
  参考文献：
  名称：

  Zavada,J.; Pankova,M., Collection of Czechoslovak Chemical Communications, 1977, vol. 42, p. 3421 - 3438

  摘要：

  DOI：

文献信息

• Arylsulfonate-Based Nucleophile Assisting Leaving Groups
  作者：Salvatore D. Lepore、Anjan K. Bhunia、Pamela Cohn

  DOI：10.1021/jo051241y

  日期：2005.9.1

  synthesis and unique reactivity of a series of arylsulfonate-based nucleophile assisting leaving groups (NALG) containing oligomeric ether units (including crown ethers) attached to the arylsulfonyl ring in the ortho orientation are described. The reactions of a variety of these ether-containing alkyl sulfonates with metal halides proceeded at substantially greater rates than electronically similar

  描述了一系列基于芳基磺酸盐的亲核试剂的合成和独特的反应性，该亲核试剂有助于在邻位方向上连接至芳基磺酰基环的含低聚醚单元（包括冠醚）的离去基团（NALG）。各种这些含醚的烷基磺酸盐与金属卤化物的反应比电子类似的磺酸盐的反应速率大得多。在亲核取代反应中，相对于相应的钠盐和钾盐，这些含醚的离去基团还显示出对卤化锂的显着选择性。
• Process for producing (2r)-2-propyloctanoic acid and intermediate therefor
  申请人：Hamada Yasumasa

  公开号：US20060135802A1

  公开（公告）日：2006-06-22

  The present invention relates to a process for producing (2R)-2-propyloctanoic acid, which comprises subjecting (2R)-2-hexyloxirane to a two-carbon adding reaction with ring-opening reaction, followed by a protecting reaction of a hydroxyl group to convert it to a compound represented by formula (I): (wherein X represents an optionally protected hydroxyl group) and then subjecting the compound to a one-carbon adding reaction to convert it to (2R)-2-propyloctanamide, followed by recrystallization and hydrolysis. According to the process of the present invention, (2R)-2-propyloctanoic acid can be produced by less steps as compared with the conventional method without a dangerous reaction.

  本发明涉及一种制备(2R)-2-丙基辛酸的方法，包括将(2R)-2-己氧环烷经过两碳加成反应和环开启反应，然后进行羟基保护反应将其转化为式(I)所表示的化合物（其中X表示可选的羟基保护基），然后将该化合物进行一碳加成反应，转化为(2R)-2-丙基辛酰胺，随后进行重结晶和水解。根据本发明的方法，与传统方法相比，可以通过较少的步骤生产(2R)-2-丙基辛酸，而且不会发生危险反应。
• Crystal Comprising (2R)-2-Propyloctanoic Acid and Amine
  申请人：Hasegawa Tomoyuki

  公开号：US20080090907A1

  公开（公告）日：2008-04-17

  Crystals comprising (2R)-2-propyloctoic acid and an amine which retain the pharmacological effect of (2R)-2-propyloctoic acid and can be safely used as a medicinal raw drug for peroral solid preparations. Of these crystals, the crystals especially with dibenzylamine are advantageous because not only the crystals themselves are useful as a medicinal raw drug but also use of the crystals as an intermediate can yield (2R)-2-propyloctoic acid having an optical purity exceeding 99.5% e.e., which has not been obtained hitherto.

  这段话的意思是：由（2R）-2-丙基辛酸和胺组成的晶体保留了（2R）-2-丙基辛酸的药理作用，并可安全用作口服固体制剂的药用原料。其中，特别是含二苄胺的晶体具有优势，因为这些晶体不仅本身有药用价值，而且将这些晶体用作中间体，可以得到光学纯度超过99.5% e.e.的（2R）-2-丙基辛酸，这在以前还没有得到过。
• CRYSTAL COMPRISING (2R)-2-PROPYLOCTANOIC ACID AND AMINE
  申请人：HASEGAWA Tomoyuki

  公开号：US20100331414A1

  公开（公告）日：2010-12-30

  According to the present invention, crystals comprising (2R)-2-propyloctanoic acid and an amine, which can be used as bulk drugs for safely orally administrable solid preparations with keeping the pharmacological effect, are provided. Among these crystals, the crystal with dibenzylamine per se is particularly useful as bulk drug for pharmaceuticals and can be used as an intermediate to produce (2R)-2-propyloctanoic acid having an optical purity of more than 99.5% e.e. which has not been obtained.

  根据本发明，提供了包含（2R）-2-丙基辛酸和胺的晶体，可用作安全口服固体制剂的原料药，并保持其药理作用。在这些晶体中，具有二苯甲胺的晶体特别适用于制药的原料药，并可用作中间体生产光学纯度高于99.5% e.e.的（2R）-2-丙基辛酸，这是尚未获得的。
• CRYSTAL COMPRISING (2R)-2-PROPYLOCTOIC ACID AND AMINE
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：EP1741697A1

  公开（公告）日：2007-01-10

  According to the present invention, crystals comprising (2R)-2-propyloctanoic acid and an amine, which can be used as bulk drugs for safely orally administrable solid preparations with keeping the pharmacological effect, are provided. Among these crystals, the crystal with dibenzylamine per se is particularly useful as bulk drug for pharmaceuticals and can be used as an intermediate to produce (2R)-2-propyloctanoic acid having an optical purity of more than 99.5%e.e. which has not been obtained.

  根据本发明，提供了由(2R)-2-丙辛酸和胺组成的晶体，这些晶体可用作安全口服固体制剂的原药，并保持药理作用。在这些晶体中，本身含有二苄胺的晶体特别适用于作为药物散剂，并可用作中间体来生产光学纯度超过 99.5%e.e.的(2R)-2-丙辛酸。