2-[2-[2-[Carboxymethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]ethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]ethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]acetic acid | 917774-06-2

• 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: 2-[2-[2-[Carboxymethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]ethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]ethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]acetic acid
• CAS: 917774-06-2
• 化学式: C₃₂H₃₈N₁₂O₁₀
• 分子量: 750.728
• InChiKey: HCKAZGDYKQQVNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.37
• 重原子数：
  54.0
• 可旋转键数：
  19.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  297.59
• 氢给体数：
  8.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  异烟肼 、 二亚乙基三胺五乙酸二酐 在 吡啶 作用下， 以 水 为溶剂， 反应 8.0h， 以87.3%的产率得到2-[2-[2-[Carboxymethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]ethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]ethyl-[2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]acetic acid
  参考文献：
  名称：

  Synthesis and relaxation properties of two non-ion complexes of gadolinium(III) and manganese(II) with derivatives from diethylene triamine pentaacetic acid and isoniazid

  摘要：

  In this paper, two novel ligands (H3L1, H2L2) have been synthesized from diethylene triamine pentaacetic acid (DTPA) and isoniazid in different conditions. H3L1 has three carboxylic groups, and H2L2 has two carboxylic groups. Their non-ion complexes of GdL1 and MnL2 holding promise of magnetic resonance imaging (MRI) are synthesized, and relaxivity of complexes are determined, respectively. The relaxivity of GdL1 (R-1 = 6.07 L.mmol(-1).s(-1)) and MnL2 (R1 = 6.94 L.mmol(-1).s(-1)) are larger than that of Gd(DTPA)(2-) (R-1 = 4.34 L.mmol(-1).s(-1)). It is more significative that relaxivity of MnL2 is larger than that of GdL1. The results showed that two non-ion complexes are prospective MRI contrast agents. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2013.11.003