1,2-环己二胺四乙酸一水合物 | 145819-99-4

• 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
• 中文名称: 1,2-环己二胺四乙酸一水合物
• 英文名称: trans-cyclohexane-1,2-diamine-N,N,N',N'-tetra-acetic acid monohydrate
• 英文别名: 1,2-cyclohexanediaminetetraacetic acid monohydrate；trans-1,2-diaminocyclohexane-N,N,N',N'-tetracetic acid monohydrate；CyDTA；2,2',2'',2'''-(trans-Cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid hydrate；2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
• CAS: 145819-99-4
• 化学式: C₁₄H₂₂N₂O₈*H₂O
• 分子量: 364.353
• InChiKey: VASZYFIKPKYGNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.58
• 重原子数：
  25
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  157
• 氢给体数：
  5
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  1,2-环己二胺四乙酸一水合物 、 cadmium(II) nitrate 以 重水 为溶剂， 生成 cadmium cyclohexanediamine tetraacetate
  参考文献：
  名称：

  Direct Determination of NMR Correlation Times:  Analysis of the Cd−CyDTA Complex by the Relaxation Rate Ratio Method

  摘要：

  The relaxation rate ratio method (RRR) has been used to calculate molecular correlation times, tau(c), from the C-13 and Cd-113 relaxation rates of cadmium-cyclohexanediamine tetraacetate (CyDTA). The ratio of spin-spin (R-2) relaxation rates to spin-lattice (R-1) relaxation rates (R-2/R-1) is used to determine the relative motion of specific nuclei within the Cd-CyDTA complex. Formation of the Cd-CyDTA complex results in an increase in the measured NMR rotational correlation times compared with the values obtained for the CyDTA ligand alone. C-13 chemical shifts, evidence of Cd-113-N-14 coupling and NMR rotational correlation times provide information concerning the geometry of the Cd-CyDTA complex. The NMR experimental results correlate with anhydrous, hydrated, and hydroxylated ab initio structures of the Cd-CyDTA complex.

  DOI：

  10.1021/jp9826423

文献信息

• [EN] METAL TRICARBONYL COMPLEXES COMPRISING SUBSTITUTED IMINODIACTIC ACID LIGANDS AND USES AS RADIOISOTOPE TRACERS<br/>[FR] COMPLEXES DE TRICARBONYLE MÉTALLIQUE COMPRENANT DES LIGANDS D'ACIDE IMINODIACÉTIQUE SUBSTITUÉS ET UTILISATIONS EN TANT QUE MARQUEURS RADIO-ISOTOPIQUES
  申请人：UNIV EMORY

  公开号：WO2016145156A1

  公开（公告）日：2016-09-15

  This disclosure relates to compositions comprising substituted iminodiacetic acid ligands and metal tricarbonyl complexes containing the ligands and derivatives thereof. In certain embodiments, the metal tricarbonyl complexes are used as radioisotope tracers such as renal tracers. In certain embodiments, the metal complexes comprise 99mTc or Re. In certain embodiments, the ligands are substituted with a fluorine, a fluorine-18(F18) radioisotope, or other radionuclide.

  本公开涉及包含取代亚胺二乙酸配体和含有这些配体及其衍生物的金属三羰基络合物的组合物。在某些实施例中，金属三羰基络合物被用作放射性同位素示踪剂，如肾脏示踪剂。在某些实施例中，金属络合物包括99mTc或Re。在某些实施例中，配体被取代为氟、氟-18（F18）放射性同位素或其他放射性核素。
• [EN] METHYLSULFONAMIDE DERIVATIVES AND USES RELATED THERETO<br/>[FR] DÉRIVÉS DE MÉTHYLSULFONAMIDE, ET UTILISATIONS ASSOCIÉES
  申请人：UNIV EMORY

  公开号：WO2017023999A1

  公开（公告）日：2017-02-09

  This disclosure relates to methylsulfonamide derivatives and uses as imaging agents and other uses related to CXCR4 inhibition. In certain embodiments, the disclosure relates to pharmaceutical compositions comprising compounds disclosed herein, derivatives, or pharmaceutically acceptable salts or prodrugs thereof. In certain embodiments, the compositions disclosed herein are used for imaging to study CXCR4 related conditions.

  该披露涉及甲基磺酰胺衍生物及其用途作为成像剂和与CXCR4抑制相关的其他用途。在某些实施例中，该披露涉及包含本文披露的化合物、衍生物或其药学上可接受的盐或前药的药物组合物。在某些实施例中，本文披露的组合物用于成像以研究与CXCR4相关的疾病情况。
• Recording sheets containing amino acids, hydroxy acids, and polycarboxyl compounds
  申请人：XEROX CORPORATION

  公开号：EP0667246A1

  公开（公告）日：1995-08-16

  A recording sheet which comprises a paper substrate and a material selected from the group consisting of monomeric amino acids, monomeric hydroxy acids, monomeric polycarboxyl compounds, and mixtures thereof. Another embodiment of the present invention is directed to a recording sheet which comprises a substrate and a material selected from the group consisting of monomeric amino acids, monomeric hydroxy acids, and mixtures thereof.

  一种记录纸，它包括纸基材和选自单体氨基酸、单体羟基酸、单体聚羧基化合物及其混合物组成的组的材料。本发明的另一个实施方案涉及一种记录纸，它包括基材和选自单体氨基酸、单体羟基酸及其混合物组成的组的材料。
• Davidovich; Popov; Gerasimenko, Russian Journal of Inorganic Chemistry, <hi>2004</hi>, vol. 49, # 2, p. 190 - 196
  作者：Davidovich、Popov、Gerasimenko、Logvinova

  DOI：——

  日期：——
• Davidovich; Gerasimenko; Logvinova, Russian Journal of Inorganic Chemistry, <hi>2005</hi>, vol. 50, # 6, p. 899 - 905
  作者：Davidovich、Gerasimenko、Logvinova

  DOI：——

  日期：——