gadolinium(III) acatate | 31298-16-5

• 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: gadolinium(III) acatate
• 英文别名: Gadolinium(3+) acetate；gadolinium(3+);triacetate
• CAS: 31298-16-5
• 化学式: C₆H₉GdO₆
• 分子量: 334.384
• InChiKey: LYQGMALGKYWNIU-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -3.73
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  120
• 氢给体数：
  0
• 氢受体数：
  6

ADMET

毒理性

• 副作用

纤维原性 - 引发组织损伤和纤维化（疤痕形成）。

Fibrogenic - Inducing tissue injury and fibrosis (scarring).

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

反应信息

• 作为反应物：
  描述：

  Tris(6-carboxy-2-pyridyl)phosphine sodium salt 、 gadolinium(III) acatate 在 氮 、 resultant solution 、 gadolinium(III) acatate 、 水 作用下， 以 水 为溶剂， 反应 0.5h， 以to afford 130 mg of white solids (369 mg theoretical yield for anhydrous complex, 93% by HPLC area%/o)的产率得到Tris(6-carboxy-2-pvridyl)phosphine gadolinium
  参考文献：
  名称：

  Ligands for MRI contrast agent

  摘要：

  用于MRI对比剂的新型配体，其化学式为##STR1##其中R.sub.1 -R.sub.14，M"，l，m和n的定义详见本文。

  公开号：

  US05861138A1
• 作为试剂：
  描述：

  Tris(6-carboxy-2-pyridyl)phosphine sodium salt 、 gadolinium(III) acatate 在 氮 、 resultant solution 、 gadolinium(III) acatate 、 水 作用下， 以 水 为溶剂， 反应 0.5h， 以to afford 130 mg of white solids (369 mg theoretical yield for anhydrous complex, 93% by HPLC area%/o)的产率得到Tris(6-carboxy-2-pvridyl)phosphine gadolinium
  参考文献：
  名称：

  Tripodal paramagnetic contrast agents for MR imaging

  摘要：

  一种化学物质组成，其化学式为##STR1## 其中R.sub.1-R.sub.14，M，l，m和n在此定义，并具有作为MRI对比剂的应用。

  公开号：

  US05861140A1

文献信息

• Method for imaging mammalian tissue using
  申请人：Bracco Diagnostics Inc.

  公开号：US05846519A1

  公开（公告）日：1998-12-08

  A method for imaging mammalian tissue utilizing a non-ionic complex of a paramagnetic ion of lanthanide element and a macrocyclic chelating agent.

  一种利用镧系元素的顺磁离子和大环螯合剂的非离子复合物成像哺乳动物组织的方法。
• Polychelants as contrast enhancing agents
  申请人：Nycomed Salutar Inc.

  公开号：US05958373A1

  公开（公告）日：1999-09-28

  The present invention provides a polychelant compound of formula (VII), (wherein each X which may be the same or different is NZ, O or S, at least two Xs being NZ; B is (CR.sup.1 Y) or --N(CR.sup.1.sub.2 Y)--; each Z is a group R.sup.1 or a group CR.sup.1.sub.2 Y, at least one Z being a group CR.sup.1.sub.2 Y; each Y is a group CO.sub.2 H, PO.sub.3 H, SO.sub.3 H, CONR.sup.1.sub.2, CON(OR.sup.1)R.sup.1, CNS or CONR.sup.1 NR.sup.1.sub.2 ; m is 0 or 1 or 2; each n is 2 or 3; q is 0 or 1 when B is (CR.sup.1 Y) and 2 when B is N(CR.sup.1.sub.2 Y); p is an integer having a value of at least 2; each R.sup.1 which may be the same or different is a hydrogen atom or an alkyl, aryl or aralkyl group optionally substituted by one or more hydroxy or alkoxy groups, or two R.sup.1 groups on ring atoms or in Z groups together represent a linker group L; each L which may be the same or different represents a bond or an organic linker group having a molecular weight of less than 1000 and salts and chelates thereof. These compounds, especially the diand trichelates with paramagnetic or heavy metal ions are especially useful as diagnostic imaging contrast agents.

  本发明提供了一种多螯合物化合物，其化学式为(VII)，其中每个X可能相同或不同为NZ，O或S，至少有两个X为NZ; B为(CR.sup.1 Y)或--N(CR.sup.1.sub.2 Y)--; 每个Z为R.sup.1基团或CR.sup.1.sub.2 Y基团，至少有一个Z为CR.sup.1.sub.2 Y基团; 每个Y为CO.sub.2 H，PO.sub.3 H，SO.sub.3 H，CONR.sup.1.sub.2，CON(OR.sup.1)R.sup.1，CNS或CONR.sup.1 NR.sup.1.sub.2基团; m为0或1或2; 每个n为2或3; 当B为(CR.sup.1 Y)时，q为0或1，当B为N(CR.sup.1.sub.2 Y)时，q为2; p为至少为2的整数; 每个R.sup.1可能相同或不同为氢原子或烷基，芳基或芳烷基，可以选择地被一个或多个羟基或烷氧基取代，或者在环原子或Z基团上的两个R.sup.1基团一起表示为连接基L; 每个L可能相同或不同，表示键或具有分子量小于1000的有机连接基，以及其盐和螯合物。这些化合物，特别是与顺磁性或重金属离子形成的二和三螯合物，特别适用于诊断成像对比剂。
• Experimental and theoretical studies of acetatodi(methylcyano)bis(O,O′-dialkyl and alkylene dithiophosphate)gadolinium(III) novel adducts
  作者：A.M. Abu-Shanab、A.A.S. El khaldy、A.M. Mkadmh、M.A. Elarag

  DOI：10.1016/j.poly.2015.09.062

  日期：2015.12

  Seven novel Gd(OAc)[S2P(OR)(2)](2)center dot 2CH(3)CN and Gd(OAc)]S2P(OR')(2)](2)center dot 2CH(3)CN gadolinium complexes where R = Et, n-Pr, n-Bu and Ph and R' = CH2CMe2CH2, CH2CEt2CH2, and CMe2CMe2 were synthesized and characterized by elemental analyses, Molecular weight determinations, IR and UV Visible spectroscopy. Micro analytical data revealed a 1:2 metal-ligand (O,O'-dialkyl and alkylene dithiophosphate) molar ratio in all complexes. Geometries were fully optimized at the Semi Empirical Sparkle PM6 level of theory and geometrical structures and electronic properties of the complexes were evaluated. The optimized geometries were confirmed to be minima on the potential energy surfaces through frequency calculations. Linear and nonlinear static optical susceptibilities for all complexes were calculated at the same level of theory. The absorption spectra of the complexes have been established using ORCA2.9 package utilizing the predicted optimized wave functions. The polarizability invariants were, in general, well-correlated with the molecular volume and the number of carbon atoms within the alkyl moieties. The largest electric properties were exhibited by the phenyl dithiophosphate complex. (C) 2015 Elsevier Ltd. All rights reserved.
• NICHOLSON, PATRICK S.;YAMASHITA, KIMIHIRO
  作者：NICHOLSON, PATRICK S.、YAMASHITA, KIMIHIRO

  DOI：——

  日期：——