methylenebisphosphonic acid P,P'-di(n-hexyl) diester

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机膦酸及其衍生物
• 英文名称: methylenebisphosphonic acid P,P'-di(n-hexyl) diester
• 英文别名: P,P'-dihexyl methylenebisphosphonic acid；Hexoxy-[[hexoxy(hydroxy)phosphoryl]methyl]phosphinic acid
• 化学式: C₁₃H₃₀O₆P₂
• 分子量: 344.325
• InChiKey: AKJGBOJCCZLHAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  21
• 可旋转键数：
  14
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  93.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  methylenebis(hexyl methyl phosphonate) 在 三甲基溴硅烷 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以90%的产率得到methylenebisphosphonic acid P,P'-di(n-hexyl) diester
  参考文献：
  名称：

  Facile high yielding synthesis of symmetric esters of methylenebisphosphonic acid

  摘要：

  The 1H-tetrazole catalyzed coupling of methylenebis(phosphonic dichloride), CH2(POCl2)(2), with primary alkyl, cyclic secondary alkyl, aromatic, and silicon- and fluorine-containing alcohols selectively affords symmetric P,P'-dialkyl partial esters as wen as homoleptic and mixed tetraesters. Two partial ester intermediates, methylenebis(2-ethylhexyl phosphonic chloride) and 2-ethylhexyl methylenebisphosphonic trichloride, were observed by H-1- and P-31 NMR spectroscopy in the esterification of CH2(POCl2)(2) with 2-ethyl-1-hexanol. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)00846-8

文献信息

• METAL COMPLEX COMPOUND, CANCER THERAPEUTIC COMPOSITION COMPRISING THE METAL COMPLEX COMPOUND AS ACTIVE INGREDIENT, AND INTERMEDIATE FOR PRODUCTION OF THE METAL COMPLEX COMPOUND
  申请人：TMRC Co., Ltd.

  公开号：EP2177525A1

  公开（公告）日：2010-04-21

  A metal complex compound which exhibits a high degree of adsorption to bone or inhibition of cell growth, and is highly effective for therapy of a cancer metastasized to bone and therapy of the primary carcinoma thereof; a therapeutic agent composition for a cancer containing as an active ingredient the metal complex compound or a physiologically acceptable salt thereof; and an intermediate for the metal complex compound are provided. More concretely, a metal complex compound represented by the following General Formula (1): (wherein R1 independently represents C1-C10 alkyl which may be branched or have a substituent; or a C3-C30 cyclic group which may have a substituent; and X represents CHR2, an oxygen atom or NR5); a therapeutic agent composition for a cancer containing it as an active ingredient; and an intermediate for the metal complex compound are provided.

  提供了一种金属配合物化合物，该化合物具有高度吸附到骨骼或抑制细胞生长的特性，对于已经转移到骨骼的癌症和原发癌症的治疗非常有效；一种含有金属配合物化合物或其生理上可接受的盐为活性成分的癌症治疗剂组合物；以及金属配合物的中间体。更具体地，提供了由下述一般式（1）表示的金属配合物化合物：（其中R1独立表示可能是支链或具有取代基的C1-C10烷基；或可能具有取代基的C3-C30环状基团；X表示CHR2、氧原子或NR5）；一种含其为活性成分的癌症治疗剂组合物；以及金属配合物的中间体。
• A FACILE AND SELECTIVE HIGH YIELD SYNTHESIS OF SYMMETRIC DIALKYL-SUBSTITUTED METHYLENEBISPHOSPHONIC ACIDS
  作者：Dominique C. Stepinski、Albert W. Herlinger

  DOI：10.1081/scc-120006033

  日期：2002.1

  ABSTRACT Symmetric P,P′-dialkyl partial esters of methylenebisphosphonic acid were prepared in high yield and high selectivity from the corresponding acid chloride via a facile two-step, one-pot process. The newly developed synthesis, which does not require chromatographic or acid–base extractive purification, offers substantial advantages over previously used procedures.

  摘要 通过简便的两步一锅法从相应的酰氯以高收率和高选择性制备亚甲基双膦酸的对称 P,P'-二烷基偏酯。新开发的合成不需要色谱或酸碱萃取纯化，与以前使用的程序相比具有很大的优势。