1,4,7-triazacyclodecane-N,N',N''-triacetatic acid | 65439-21-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1,4,7-triazacyclodecane-N,N',N''-triacetatic acid
• 英文别名: 1,4,7-triazacyclodecane-N,N',N''-triacetic acid；1,4,7-triazacyclodecane-1,4,7 triacetic acid；1,4,7-triazacyclodecane-1,4,7-triacetic acid；2,2',2''-(1,4,7-Triazecane-1,4,7-triyl)triacetic acid；2-[4,7-bis(carboxymethyl)-1,4,7-triazecan-1-yl]acetic acid
• CAS: 65439-21-6
• 化学式: C₁₃H₂₃N₃O₆
• 分子量: 317.342
• InChiKey: DUZZGEIYSOSLLN-UHFFFAOYSA-N

物化性质

• 沸点：
  571.9±50.0 °C(Predicted)
• 密度：
  1.283±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -7.6
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  122
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  氯化铟 、 1,4,7-triazacyclodecane-N,N',N''-triacetatic acid 在 氘氧化钠 作用下， 以 重水 为溶剂， 生成 In(1,4,7-triazacyclodecane-N,N',N''-triacetate)
  参考文献：
  名称：

  某些三氮杂三乙酸酯大环的反磁性配合物的NMR构象研究

  摘要：

  通过质子核磁共振波谱（1 H NMR）研究了由五个三氮杂三乙酸大环配体与一价（碱性）和二价（碱土，Zn 2+和Cd 2+）阳离子形成的抗磁性配合物的构象性质。溶液随pH和温度的变化而变化。这些与结构相关的三氮杂三乙酸配体，1,4,7-三氮杂环壬烷-N，N'，N'' -三乙酸（NOTA），1,4,7-三氮杂环癸烷-N，N'，N'' -三乙酸（DETA）， -1,4,8- triazacycloundecane- N，N'，N“ -三乙酸（UNTA），1,5,9- triazacyclododecane- N，N'，N” -三乙酸（DOTRA），和9,10-亚苄基-1,4,7-三氮杂环十三烷-N，N′，N″-三乙酸（BUNTA）具有大小和柔韧性不同的三氮杂大环环，带有三个乙酸酯侧链。在碱土，Zn 2+和Cd 2+阳离子的情况下，对于所有研究的配体，仅检测到一种络合物形式（1：1）。在大多数情况

  DOI：

  10.1016/s0020-1693(97)06004-0
• 作为产物：
  描述：

  溴乙酸 、 1,4,7-三氮杂环癸烷 在 lithium hydroxide monohydrate 作用下， 以 水 为溶剂， 生成 1,4,7-triazacyclodecane-N,N',N''-triacetatic acid
  参考文献：
  名称：

  Macrocyclic complexes of scandium radionuclides as precursors for diagnostic and therapeutic radiopharmaceuticals

  摘要：

  The aim of this study was to evaluate new ligands which can be applied for labeling biomolecules with scandium radionuclides. Two radionuclides of scandium, Sc-47 and Sc-44, are perspective radioisotopes for radiotherapy and diagnostic imaging. Sc-47 decays with a half-life of 3.35 days and a maximum beta(-) energy of 600 keV and could be an alternative to carrier added Lu-177 radionuclide for targeted radionuclide therapy. Another scandium radionuclide Sc-44 (t(1/2) = 3.92 h) is an ideal beta(+) emitter for PET diagnosis. It can be obtained as a daughter of the long-lived Ti-44 (t(1/2) = 60.4 y) from Ti-44/Sc-44 generator. For complexation of scandium radionuclides macrocyclic ligands having a cavity size similar to Sc3+ ionic radius were selected: 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA), 1,4,7-triazacyclononane-1,4,7 triacetic acid (NOTA), 1,4,7-triazacyclodecane-1,4,7 triacetic acid and 1,4,7-triazacycloundecane triacetic acid, and analogs of NOTA with 10, 11 and 12 atoms of the carbon in the ring. Our results have shown that from the studied macrocyclic ligands studied DOTA is most efficient for binding scandium radionuclides Sc-44 and Sc-47 to biomolecules. The determined stability constant of Sc-DOTA complex logK = 27.0 is comparable with stability constants for Y3+ and heaviest lanthanides but is higher than those for In3+ and Ga3+. Also Sc-46-DOTATATE conjugate exhibits high stability in-vitro studies. The C-13 NMR studies have shown that Sc-DOTA like Lu-DOTA forms in solution complexes with eight-coordination geometry. The lipophilicity of Sc-DOTATATE is nearly identical to that of Lu-DOTATATE, which suggests similar receptor affinity of both radioconjugates. (C) 2010 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jinorgbio.2010.11.003

文献信息

• Multifunctional stealth nanoparticles for biomedical use
  申请人：Centre National de la Recherche Scientifique

  公开号：EP2210616A1

  公开（公告）日：2010-07-28

  The present invention relates to the field of drug delivery nanosystems. More precisely, the present invention concerns a copolymer with advantageous properties for the outer coating of various nanoparticles. Said copolymer comprises at least three types of monomers with stealthy, coupling and therapeutic properties respectively, as well as an optional fourth type of monomers with targeting properties. The present invention also relates to core-shell or hollow shell nanoparticles coated by an external layer of the copolymer according to the invention. Several types of core-shell nanoparticles are envisaged. The invention also concerns methods for preparing said nanoparticles, as well as pharmaceutical compositions or medicaments comprising them.

  本发明涉及给药纳米系统领域。更确切地说，本发明涉及一种具有优势特性的共聚物，可用于各种纳米粒子的外涂层。所述共聚物包括至少三种分别具有隐形、耦合和治疗特性的单体，以及可选的第四种具有靶向特性的单体。本发明还涉及由本发明共聚物外层包覆的核壳或空壳纳米粒子。本发明设想了多种类型的核壳纳米粒子。本发明还涉及制备上述纳米粒子的方法，以及包含这些纳米粒子的药物组合物或药物。
• Radiolabeled cationic steroid antimicrobials and diagnostic methods
  申请人：Savage Paul B.

  公开号：US10227376B2

  公开（公告）日：2019-03-12

  The disclosure provides compounds, methods, and kits for diagnosis, detection, screening, and imaging of a disease condition (e.g., infection, cancer, tumor, neoplasia), in vitro, ex vivo, and/or in vivo. Certain embodiments include administering a cationic steroid antimicrobial (a “CSA” or “ceragenin”), the CSA including a steroidal backbone and a heterocyclic ring separated from the steroidal backbone by at least 4 atoms (and up to 24 atoms or more), to a subject having or at risk of having a disease condition in an amount effective to diagnose, detect, screen for or image the disease condition in the subject.

  本公开提供了用于体外、体内和/或体外诊断、检测、筛选和成像疾病状况（如感染、癌症、肿瘤、新生物）的化合物、方法和试剂盒。某些实施方案包括将阳离子类固醇抗菌素（"CSA "或 "ceragenin"）施用到患有疾病或有患病风险的受试者身上，该阳离子类固醇抗菌素包括类固醇骨架和与类固醇骨架相隔至少4个原子（最多24个原子或更多）的杂环，其施用量可有效诊断、检测、筛选或成像受试者的疾病状况。
• MULTIFUNCTIONAL STEALTH NANOPARTICLES FOR BIOMEDICAL USE
  申请人：THE CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS)

  公开号：EP2389199A2

  公开（公告）日：2011-11-30
• USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION
  申请人：Port Marc

  公开号：US20120009124A1

  公开（公告）日：2012-01-12

  The present invention relates to a method for complexation of a chelate with a radionuclide, advantageously gallium, the complexation being carried out advantageously at ambient temperature without heating, by adding the radionuclide to the chelate in a buffer solution, the buffer of this solution comprising between two and five functions for coordination with the radionuclide, each coordination function being independently chosen from a carboxylic acid function and a hydroxyl function, on the condition that the buffer comprises at least one carboxylic acid function and at most two carboxylic acid functions. It also relates to the injectable solution obtained.
• MULTIFUNCTIONAL STEALTH NANOPARTICULES FOR BIOMEDICAL USE
  申请人：Schneider Grégory F.

  公开号：US20120082728A1

  公开（公告）日：2012-04-05

  The present invention relates to the field of drug delivery nanosystems. More precisely, the present invention concerns a copolymer with advantageous properties for the outer coating of various nanoparticles. Said copolymer comprises at least three types of monomers with stealthy, coupling and therapeutic properties respectively, as well as an optional fourth type of monomers with targeting properties. The present invention also relates to core-shell or hollow shell nanoparticles coated by an external layer of the copolymer according to the invention. Several types of core-shell nanoparticles are envisaged. The invention also concerns methods for preparing said nanoparticles, as well as pharmaceutical compositions or medicaments comprising them.