tetrapentyl methylenebisphosphonate | 1643-14-7

• 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: tetrapentyl methylenebisphosphonate
• 英文别名: P,P'-methanediyl-bis-phosphonic acid tetrapentyl ester；tetra-n-pentyl methylenebisphosphonate；Methylendiphosphonsaeure-tetrapentylester；Methylenebis(phosphonic acid), tetrapentyl ester；1-[dipentoxyphosphorylmethyl(pentoxy)phosphoryl]oxypentane
• CAS: 1643-14-7
• 化学式: C₂₁H₄₆O₆P₂
• 分子量: 456.54
• InChiKey: KINTZBMFUVCTNT-UHFFFAOYSA-N

物化性质

• 沸点：
  520.5±33.0 °C(Predicted)
• 密度：
  1.016±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  29
• 可旋转键数：
  22
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  71.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tetrapentyl methylenebisphosphonate 在 sodium hypochlorite 、 碳酸氢钠 作用下， 以 四氯化碳 为溶剂， 反应 0.17h， 以90%的产率得到tetrapentyl (dichloromethylene)bisphosphonate
  参考文献：
  名称：

  Bisphosphonic compounds. Part 3. Preparation and identification of tetraalkyl methylene- and (α-halomethylene)bisphosphonates by mass spectrometry, NMR spectroscopy and X-ray crystallography

  摘要：

  The preparation and identification of tetraalkyl methylenebisphosphonates {XYC[P(O)(OR)2]2; X = Y = H, Cl or Br and R = alkyl} have been studied. Detailed procedures are given for the synthesis of XYC[P(O)(OR)2]2 (X = Y = H; R = hexyl; X = Y = Cl or Br and R = Me). H-1, C-13 and P-31 NMR data are reported including 1J(CH), 2J(CP), 3J(CP) and 2J(PP) coupling constants. The fragmentation of 19 XYC[P(O)(OR)2]2 has been studied in the gas phase. The solid state structures are given for two compounds (X = Y = Cl, R = Pr(i) and X = Y = Br, R = Me).

  DOI：

  10.1039/p29920000835
• 作为产物：
  描述：

  亚甲基双膦酰二氯 、 戊醇 在 吡啶 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以94%的产率得到tetrapentyl methylenebisphosphonate
  参考文献：
  名称：

  Bisphosphonic compounds. Part 3. Preparation and identification of tetraalkyl methylene- and (α-halomethylene)bisphosphonates by mass spectrometry, NMR spectroscopy and X-ray crystallography

  摘要：

  The preparation and identification of tetraalkyl methylenebisphosphonates {XYC[P(O)(OR)2]2; X = Y = H, Cl or Br and R = alkyl} have been studied. Detailed procedures are given for the synthesis of XYC[P(O)(OR)2]2 (X = Y = H; R = hexyl; X = Y = Cl or Br and R = Me). H-1, C-13 and P-31 NMR data are reported including 1J(CH), 2J(CP), 3J(CP) and 2J(PP) coupling constants. The fragmentation of 19 XYC[P(O)(OR)2]2 has been studied in the gas phase. The solid state structures are given for two compounds (X = Y = Cl, R = Pr(i) and X = Y = Br, R = Me).

  DOI：

  10.1039/p29920000835

文献信息

• Antimicrobial agents and process for their manufacture
  申请人：The Procter & Gamble Company

  公开号：US04820698A1

  公开（公告）日：1989-04-11

  Disclosed are tetraalkyl enthenylidenebisphosphonates and a method for their manufacture. These compounds are suitable for use as antimicrobial agents in combating a number of pathogenic microorganisms, such as bacteria, yeasts, viruses, fungi and protozoa, when used together with a pharmaceutically-acceptable carrier. Also disclosed is a method for treating infectious diseases by administering a safe and effective amount of these tetraalkyl ethenylidenebisphosphonates.

  揭示了四烷基乙烯基亚膦酸酯及其制备方法。这些化合物适用于作为抗微生物药剂，用于与一种药用可接受载体一起对抗多种致病微生物，如细菌、酵母菌、病毒、真菌和原生动物。还揭示了一种通过给予安全有效剂量的这些四烷基乙烯基亚膦酸酯来治疗传染病的方法。
• Process for the manufacture of tetraalkyl ethenylidenebisphosphonate
  申请人：The Procter & Gamble Company

  公开号：US04939284A1

  公开（公告）日：1990-07-03

  Disclosed are tetraalkyl enthenylidenebisphosphonates and a method for their manufacture. These compounds are suitable for use as antimicrobial agents in combating a number of pathogenic microorganisms, such as bacteria, yeasts, viruses, fungi and protozoa, when used together with a pharmaceutically-acceptable carrier. Also disclosed is a method for treating infectious diseases by administering a safe and effective amount of these tetraalkyl ethenylidenebisphosphonates.

  本发明涉及四烷基乙烯基双膦酸酯及其制备方法。这些化合物适用于与药学上可接受的载体一起使用作为抗微生物剂，以对抗多种致病微生物，如细菌、酵母菌、病毒、真菌和原生动物。本发明还揭示了一种通过给予安全有效量的这些四烷基乙烯基双膦酸酯的方法来治疗感染性疾病。
• US4820698A
  申请人：——

  公开号：US4820698A

  公开（公告）日：1989-04-11
• US4939284A
  申请人：——

  公开号：US4939284A

  公开（公告）日：1990-07-03
• Bisphosphonic compounds. Part 3. Preparation and identification of tetraalkyl methylene- and (α-halomethylene)bisphosphonates by mass spectrometry, NMR spectroscopy and X-ray crystallography
  作者：Jouko Vepsäläinen、Heikki Nupponen、Esko Pohjala、Markku Ahlgren、Pirjo Vainiotalo

  DOI：10.1039/p29920000835

  日期：——

  The preparation and identification of tetraalkyl methylenebisphosphonates XYC[P(O)(OR)2]2; X = Y = H, Cl or Br and R = alkyl} have been studied. Detailed procedures are given for the synthesis of XYC[P(O)(OR)2]2 (X = Y = H; R = hexyl; X = Y = Cl or Br and R = Me). H-1, C-13 and P-31 NMR data are reported including 1J(CH), 2J(CP), 3J(CP) and 2J(PP) coupling constants. The fragmentation of 19 XYC[P(O)(OR)2]2 has been studied in the gas phase. The solid state structures are given for two compounds (X = Y = Cl, R = Pr(i) and X = Y = Br, R = Me).