di-octyl methylene bisphosphonic acid | 78708-59-5

• 英文名称: di-octyl methylene bisphosphonic acid
• 英文别名: (9-Phosphonoheptadecan-9-yl)phosphonic acid；9-phosphonoheptadecan-9-ylphosphonic acid
• CAS: 78708-59-5
• 化学式: C₁₇H₃₈O₆P₂
• 分子量: 400.433
• InChiKey: XTRCZGGLPJAMGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  25
• 可旋转键数：
  16
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  115
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  钽 、 di-octyl methylene bisphosphonic acid 在 H₂C₂O₄ 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  铌和钽的溶剂萃取-Ⅰ：二辛基-亚甲基-双膦酸萃取

  摘要：

  已经研究了使用二辛基-亚甲基-双膦酸（DOMPA）从草酸，硫酸，盐酸和氢氟酸溶液中萃取铌和钽。结果显示在图1和2中。1-5和表1。确定了有机相中的金属/配体比，实验表明两种金属的配比并不相同，铌和钽分别为1：2和1：1。还检查了提取物对氟离子和草酸根离子浓度的依赖性。讨论了萃取机理，并从溶剂萃取结果中推断出可萃取的，可能是聚合的羟基膦和铌和钽的聚合物的存在。

  DOI：

  10.1016/0022-1902(66)80178-1
• 作为产物：
  描述：

  在 三甲基溴硅烷 作用下， 生成 di-octyl methylene bisphosphonic acid
  参考文献：
  名称：

  Inhibition of Geranylgeranyl Diphosphate Synthase by Bisphosphonates: A Crystallographic and Computational Investigation

  摘要：

  We report the X-ray structures of several bisphosphonate inhibitors of geranylgeranyl diphosphate synthase, a target for anticancer drugs. Bisphosphonates containing unbranched side chains bind to either the farnesyl diphosphate (FPP) substrate site, the geranylgeranyl diphosphate (GGPP) product site, and in one case, both sites, with the bisphosphonate moiety interacting with 3 Mg2+ that occupy the same position as found in FPP synthase. However, each of three "V-shaped" bisphosphonates bind to both the FPP and GGPP sites. Using the Glide program, we reproduced the binding modes of 10 bisphosphonates with an rms error of 1.3 angstrom. Activities of the bisphosphonates in GGPPS inhibition were predicted with an overall error of 2x by using a comparative molecular similarity analysis based on a docked-structure alignment. These results show that some GGPPS inhibitors can occupy both substrate and product site and that binding modes as well as activity can be accurately predicted, facilitating the further development of GGPPS inhibitors as anticancer agents.

  DOI：

  10.1021/jm800325y

文献信息

• Solvent extraction of niobium and tantalum—IV
  作者：C. Djordjević、H. Goričan、S.L. Tan

  DOI：10.1016/0022-1902(67)80251-3

  日期：1967.6

  by niobium and tantalum with di-n-octyl-methylene-bis-phosphinic acid were separated from the organic phase and characterized by analysis and i.r. spectra. A previously proposed extraction mechanism for these metals from oxalic and hydrofluoric solutions was confirmed. Molecular weight studies show that the organophosphonic metal derivatives steadily polymerize in the organic phase. The niobium and

  将铌和钽与二正辛基-亚甲基-双次膦酸形成的萃取物从有机相中分离出来，并通过分析和红外光谱对其进行表征。证实了先前提出的从草酸和氢氟酸溶液中提取这些金属的机理。分子量研究表明，有机膦金属衍生物在有机相中稳定聚合。铌和钽聚合物不是同一类型。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Ta: MVol.B2, 167, page 381 - 383
  作者：

  DOI：——

  日期：——
• Gorichan, H.; Djordjevic, C., Croatica Chemica Acta, <hi>1965</hi>, vol. 37, p. 265 - 275
  作者：Gorichan, H.、Djordjevic, C.

  DOI：——

  日期：——
• GERANYLGERANYL PYROPHOSPHATE SYNTHASE INHIBITORS
  申请人：University of Iowa Research

  公开号：EP1793832B1

  公开（公告）日：2014-07-23