N,N'-bis(dihydroxyphosphorylmethyl)-1,4,7-triazacyclononane | 164065-33-2

• 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: N,N'-bis(dihydroxyphosphorylmethyl)-1,4,7-triazacyclononane
• 英文别名: [4-(Phosphonomethyl)-1,4,7-triazonan-1-yl]methylphosphonic acid
• CAS: 164065-33-2
• 化学式: C₈H₂₁N₃O₆P₂
• 分子量: 317.219
• InChiKey: IDAAYIXNILONEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -8.4
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  134
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  N,N'-bis(dihydroxyphosphorylmethyl)-1,4,7-triazacyclononane 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 生成 N-(carboxymethyl)-N',N"-bis(dihydroxyphosphorylmethyl)-1,4,7-triazacyclononane
  参考文献：
  名称：

  MRI image enhancement using complexes of paramagnetic cations and amine

  摘要：

  揭示了含有三个或更多氮原子并入线性或环状骨架结构中的配体，其中氮原子被磷酸酯基团和非磷酸酯基团的组合所取代，其中至少有两个是磷酸酯基团。这些配体与顺磁金属阳离子结合，并以药理学可接受的盐的形式给予，可用作磁共振成像对比增强剂，倾向于在不与骨特异性生物分子结合的情况下定位于骨组织。偏好具有二羟基磷酰甲基或二羟基磷酰乙基基团连接到骨架氮原子的三氮杂环庚烷和四氮杂环十二烷。

  公开号：

  US05409689A1
• 作为产物：
  描述：

  tert-butyl 1,4,7-triazacyclononane-1-carboxylate 在 盐酸 、 N,N-二异丙基乙胺 作用下， 以 水 、 乙腈 为溶剂， 生成 N,N'-bis(dihydroxyphosphorylmethyl)-1,4,7-triazacyclononane
  参考文献：
  名称：

  单取代和双取代的1,4,7-三氮杂环壬烷的一般合成

  摘要：

  1,4,7-三氮杂环壬烷与2-（叔丁氧羰基氧基亚氨基）-和2-（苄氧羰基氧基亚氨基）-2-苯基乙腈选择性反应，生成1,4-二保护的衍生物，可将其转化为单和二取代的三氮杂环壬烷。

  DOI：

  10.1016/0040-4039(95)02009-e

文献信息

• Complexes of cyclic polyaza chelators with cations of alkaline earth metals for enhanced biological activity
  申请人：Winchell S. Harry

  公开号：US20050112066A1

  公开（公告）日：2005-05-26

  Cyclic polyaza chelators that possess high affinity and specificity for first transition series metal cations exhibit an unanticipated improvement in biological activity when administered as complexes with cations of the alkaline earth metals, Ca(II) and Mg(II), most notably Ca(II). By virtue of this improvement, these complexes are particularly effective in the treatment of pathological conditions, including ischemia and ischemia-reperfusion injury.

  具有高亲和力和特异性的环状多氮螯合剂，当与碱土金属阳离子的络合物一起给药时，表现出生物活性的意外改善，其中以Ca(II)和Mg(II)的络合物最为显著，尤其是Ca(II)。由于这种改善，这些络合物在治疗病理条件，包括缺血和缺血再灌注损伤方面特别有效。
• Neuroprotection and cardioprotection afforded by chelators with high affinity and specificity for cations of first transition series elements
  申请人：CONCAT, LTD. a California Limited Partnership

  公开号：US20040006055A1

  公开（公告）日：2004-01-08

  Compounds that demonstrate chelation affinity and selectivity for first transition series elements are administered to patients suffering from such conditions as ischemia, prolonged seizures and trauma to provide neuroprotection, cardioprotection, or both. These compounds when administered form complexes with chelatable iron and copper cations and thereby mitigate the ability of these cations to catalyze Haber-Weiss reactions that form toxic hydroxy free radicals that cause tissue injury. These compounds also form complexes with chelatable zinc cations thereby inhibiting the cytotoxicity associated with excess chelatable zinc.

  表现出对第一过渡系列元素具有螯合亲和力和选择性的化合物被用于治疗患有缺血、持续性癫痫和创伤等疾病的患者，以提供神经保护、心脏保护或两者兼而有之。这些化合物在被给药时会与可螯合的铁和铜阳离子形成络合物，从而减轻这些阳离子催化哈伯-魏斯反应的能力，这些反应会产生导致组织损伤的有毒羟自由基。这些化合物还会与可螯合的锌阳离子形成络合物，从而抑制与过多可螯合锌相关的细胞毒性。
• Compounds with chelation affinity and selectivity for first transition series elements and their use in cosmetics and personal care products, inhibition of metalloenzymes, and inhibition of reperfusion injury
  申请人：——

  公开号：US20010041170A1

  公开（公告）日：2001-11-15

  This invention involves the use of a class of compounds with chelation affinity and selectivity for first transition series elements. Application or administration of the free or conjugated compound, or physiological salts of the free or conjugated compound, results in decrease of the bioavailability and/or chemical action of first transition series elements. These characteristics make such compounds useful in cosmetics and personal care products to decrease odor arising from microbial growth on body surfaces and in body cavities, decrease microbial growth on teeth, plaque, and gums that cause tooth decay and gum disease, inhibition of oxidative damage to the skin, inhibition of enzymatic action of metalloenzymes dependent on first transition series elements, and inhibition of reperfusion injury.

  这项发明涉及使用一类对第一过渡系列元素具有螯合亲和力和选择性的化合物。应用或给予自由或结合化合物，或自由或结合化合物的生理盐，可导致第一过渡系列元素的生物利用度和/或化学作用降低。这些特性使得这些化合物在化妆品和个人护理产品中非常有用，可减少身体表面和身体腔内微生物生长引起的气味，减少导致牙齿蛀牙和牙龈疾病的牙菌斑和牙龈微生物生长，抑制皮肤氧化损伤，抑制依赖于第一过渡系列元素的金属酶的酶促作用，以及抑制再灌注损伤。
• Peptide purification by means of hard metal ion affinity chromatography
  申请人：Hearn Milton Thomas William

  公开号：US20090143529A1

  公开（公告）日：2009-06-04

  A polymer substrate functionalized with a functionality comprising at least one cyclic, metal ion coordinating ligand group which comprises at least 3 nitrogen donor atoms in the ring of the cyclic group, at least one of the nitrogen atoms having an optionally substituted carboxy(lower alkyl) or optionally substituted phosphono(lower alkyl) group covalently attached thereto, is well suited for use in conjunction with “hard” metal ions of low toxicity (such as Ca 2+ , Mg 2+ or Fe 3+ ) in the separation/purification of appropriately “tagged” polypeptides by Immobilized Metal ion Affinity Chromatography (IMAC).

  一种聚合物基底，其功能化包括至少一个环状金属离子配位配体基团，该基团在环状结构中至少包含3个氮供体原子，其中至少一个氮原子具有可选择性取代的羧酸（较低烷基）或可选择性取代的膦酸（较低烷基）基团共价连接，非常适合与低毒性的“硬”金属离子（例如Ca2+，Mg2+或Fe3+）一起在固定金属离子亲和层析（IMAC）中用于分离/纯化适当“标记”的多肽。
• Method for inhibiting bacterial or fungal growth using a polyamine derivative as complexing agent
  申请人：Chelator LLC

  公开号：EP1382332A1

  公开（公告）日：2004-01-21

  The present invention refers to a method for inhibiting bacterial or fungal growth on a surface, including a human body surface, or in a solution comprising administering to said surface or solution a complexing agent having the formula wherein said radicals and integers are defined as in the description.

  本发明涉及一种抑制细菌或真菌在表面上（包括人体表面）或溶液中生长的方法，该方法包括在所述表面或溶液中施用一种具有以下式子的络合剂 其中，所述基团和整数的定义与描述相同。