2-n-heptylnonanoyl chloride | 408539-21-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 酰卤
• 英文名称: 2-n-heptylnonanoyl chloride
• 英文别名: 2-heptylnonanoyl chloride
• CAS: 408539-21-9
• 化学式: C₁₆H₃₁ClO
• 分子量: 274.875
• InChiKey: OBUFCIIKOXKISU-UHFFFAOYSA-N

物化性质

• 沸点：
  178-180 °C(Press: 14 Torr)
• 密度：
  0.911±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  18
• 可旋转键数：
  13
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-n-heptylnonanoyl chloride 在 氨 作用下， 生成 2-heptyl-nonanoic acid amide
  参考文献：
  名称：

  Polgar; Robinson, Journal of the Chemical Society, 1943, p. 618

  摘要：

  DOI：
• 作为产物：
  描述：

  Sodium;2-heptylnonanoate 在 氯化亚砜 作用下， 生成 2-n-heptylnonanoyl chloride
  参考文献：
  名称：

  Studies on selectin blocker. 9. SARs of non-sugar selectin blocker against E-, P-, L-selectin bindings

  摘要：

  As a part of study of selectin blockers, we have already reported that a non-sugar selectin antagonist (3) was successfully discovered using a computational screening (Hiramatsu, Y.; Tsukida, T.; Nakai, Y.; Inoue, Y.; Kondo, H. J. Med. Chem. 2000, 43 1476). To investigate the SARs of compound 3 against E-, P-, and L-selectins, we synthesized the derivatives of compound 3 and evaluated their inhibitory activities toward selectin bindings. The structural diversity of compound 3 contained the following. (1) a modification of the spacer unit (4-7), (2) a modification of the tail unit (8-11), (3) a modification of the head unit (12-18). As a result, it was found that a non-sugar based selectin blocker (3) could be a potential lead compound for E-, P-, and L-selectin blockers and some of the derivatives showed broad and/or selective inhibitory activities toward the E-, P-, and L-selectins. In addition, it was found that the experimental evidence well supported that the computational screening using 3D-pharmacophore model could be useful methodology to find out a new lead for the several type of selectin blockers, which included a broad and/or a selective inhibitor. (C) 2001 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0968-0896(01)00023-2

文献信息

• Birch; Robinson, Journal of the Chemical Society, 1942, p. 494
  作者：Birch、Robinson

  DOI：——

  日期：——
• v. Braun; Schattner, Chemische Berichte, 1941, vol. 74, p. 22,25
  作者：v. Braun、Schattner

  DOI：——

  日期：——
• BRANCHED-CHAIN FATTY ACIDS. XXXII. SYNTHESIS AND ISOMERIZATION OF α,γ-DIALKYL-α,β-UNSATURATED ESTERS¹
  作者：JAMES CASON、KENNETH L. RINEHART

  DOI：10.1021/jo01128a019

  日期：1955.11
• Long-acting contraceptive agents: Esters of norethisterone with α- and/or β-chain branching
  作者：T.G. Watson、M. Hosking、J.E. Herz、J.V. Torres、J. Muller、A. Murillo、S. Cruz、A. Shafiee、M. Vossoghi、F. Savabi、S. Sotheeswaran、V. Puvanesarajah

  DOI：10.1016/0039-128x(83)90096-x

  日期：1983.3

  The synthesis of eighteen esters of norethisterone (17 alpha-ethynyl-17 beta-hydroxyestr-4-en-3-one) is described. These all possess some form of alpha- and/or beta-substitution in the ester side-chain. The work was undertaken in order to evaluate any long-acting fertility control effect intrinsic in such compounds. A pentamethyl disiloxy ether was also included in the group of substances prepared for testing because of its similar substitution pattern.
• Product and process
  申请人：DU PONT

  公开号：US02268169A1

  公开（公告）日：1941-12-30