ethyl chloroformate-d₅ | 1056938-00-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: ethyl chloroformate-d₅
• 英文别名: ethyl-d5 chloroformate；pentadeuteroethylchloroformate；Ethyl-d5 chloroformate；1,1,2,2,2-pentadeuterioethyl carbonochloridate
• CAS: 1056938-00-1
• 化学式: C₃H₅ClO₂
• 分子量: 113.485
• InChiKey: RIFGWPKJUGCATF-ZBJDZAJPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  6
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  ethyl chloroformate-d₅ 在 15N-氨 作用下， 生成
  参考文献：
  名称：

  Protonated carbamic acid. Collisional activation and unimolecular dissociation of CH4NO + 2

  摘要：

  质子化氨基甲酸是通过消除氨基甲酸乙酯自由基阳离子中的乙烯基而生成的。除了其他异构体外，双氢转移还导致稳定 Y 构型的激发态。气态 CH4NO+2 的性质是在碰撞活化质谱法和单分子解离法（MIKE）的基础上，结合广泛使用 15N 和氘标记法研究出来的。质子化氨基甲酸的热化学问题是根据半经验 MNDO 计算以及外观能量测量结果进行讨论的。

  DOI：

  10.1039/ft9949000941
• 作为产物：
  描述：

  光气 、 氘代乙醇 在 吡啶 作用下， 以 甲苯 为溶剂， 反应 2.0h， 生成 ethyl chloroformate-d₅
  参考文献：
  名称：

  Synthesis, Characterization, and Nanoencapsulation of Tetrathiatriarylmethyl and Tetrachlorotriarylmethyl (Trityl) Radical Derivatives—A Study To Advance Their Applicability as in Vivo EPR Oxygen Sensors

  摘要：

  Tissue oxygenation plays an important role in the pathophysiology of various diseases and is often a marker of prognosis and therapeutic response. EPR (ESR) is a suitable noninvasive oximetry technique. However, to reliably deploy soluble EPR probes as oxygen sensors in complex biological systems, there is still a need to investigate and improve their specificity, sensitivity, and stability. We reproducibly synthesized various derivatives of tetrathiatriarylmethyl and tetrachlorotriarylmethyl (trityl) radicals. Hydrophilic radicals were investigated in aqueous solution mimicking physiological conditions by, e.g., variation of viscosity and ionic strength. Their specificity was satisfactory, but the oxygen sensitivity was low. To enhance the capability of trityl radicals as oxygen sensors, encapsulation into oily core nanocapsules was performed. Thus, different lipophilic triesters were prepared and characterized in oily solution employing oils typically used in drug formulations, i.e., middle-chain triglycerides and isopropyl myristate. Our screening identified the deuterated ethyl ester of D-TAM (radical 13) to be suitable. It had an extremely narrow single EPR line under anoxic conditions and excellent oxygen sensitivity. After encapsulation, it retained its oxygen responsiveness and was protected against reduction by ascorbic acid. These biocompatible and highly sensitive nanosensors offer great potential for future EPR oximetry applications in preclinical research.

  DOI：

  10.1021/acs.joc.5b00918

文献信息

• 一种氘代的丙型肝炎病毒抑制剂
  申请人：苏州东南药业股份有限公司

  公开号：CN104030959B

  公开（公告）日：2016-08-24

  本发明公开了一种如式Ⅰ或式Ⅱ所示的化合物及其制备方法和应用，其中R表示直链或支链的氘代烷烃，其分子式为CnD2n+1，D为氘，n＝1‑10，本发明化合物式具有与ABT‑267相同的药效，并且具有优异的药代动力学性质。从而为新型抗丙型肝炎药物提供了新的化合物，也为抗丙型肝炎药物的合成开辟了一条新的途径。
• Fluorinated 2-Amino-4-(Benzylamino)Phenylcarbamate Derivatives
  申请人：SCIFLUOR LIFE SCIENCES, LLC

  公开号：US20130287686A1

  公开（公告）日：2013-10-31

  The invention relates to fluorinated compounds and their use as anti-epileptic, muscle-relaxing, fever-reducing and peripherally analgesically acting medications and as imaging agents. Novel fluorinated 2-amino-4-(benzylamino)phenyl carbamate derivatives of ezogabine and pharmaceutically acceptable salts or solvates thereof and their use are described.

  这项发明涉及氟化合物及其作为抗癫痫、肌肉松弛、降热和外周镇痛药物以及成像剂的用途。描述了ezogabine的新型氟化2-氨基-4-(苄氨基)苯基氨基甲酸酯衍生物及其药用可接受的盐或溶剂合物以及它们的用途。
• Synthesis, Characterization, and Nanoencapsulation of Tetrathiatriarylmethyl and Tetrachlorotriarylmethyl (Trityl) Radical Derivatives—A Study To Advance Their Applicability as in Vivo EPR Oxygen Sensors
  作者：Juliane Frank、Marwa Elewa、Mohamed M. Said、Hosam A. El Shihawy、Mohamed El-Sadek、Diana Müller、Annette Meister、Gerd Hause、Simon Drescher、Hendrik Metz、Peter Imming、Karsten Mäder

  DOI：10.1021/acs.joc.5b00918

  日期：2015.7.2

  Tissue oxygenation plays an important role in the pathophysiology of various diseases and is often a marker of prognosis and therapeutic response. EPR (ESR) is a suitable noninvasive oximetry technique. However, to reliably deploy soluble EPR probes as oxygen sensors in complex biological systems, there is still a need to investigate and improve their specificity, sensitivity, and stability. We reproducibly synthesized various derivatives of tetrathiatriarylmethyl and tetrachlorotriarylmethyl (trityl) radicals. Hydrophilic radicals were investigated in aqueous solution mimicking physiological conditions by, e.g., variation of viscosity and ionic strength. Their specificity was satisfactory, but the oxygen sensitivity was low. To enhance the capability of trityl radicals as oxygen sensors, encapsulation into oily core nanocapsules was performed. Thus, different lipophilic triesters were prepared and characterized in oily solution employing oils typically used in drug formulations, i.e., middle-chain triglycerides and isopropyl myristate. Our screening identified the deuterated ethyl ester of D-TAM (radical 13) to be suitable. It had an extremely narrow single EPR line under anoxic conditions and excellent oxygen sensitivity. After encapsulation, it retained its oxygen responsiveness and was protected against reduction by ascorbic acid. These biocompatible and highly sensitive nanosensors offer great potential for future EPR oximetry applications in preclinical research.
• Protonated carbamic acid. Collisional activation and unimolecular dissociation of CH4NO + 2
  作者：Helge Egsgaard、Lars Carlsen

  DOI：10.1039/ft9949000941

  日期：——

  Protonated carbamic acid is generated by elimination of a vinyl radical from the radical cation of ethyl carbamate. Double hydrogen transfer leads to an excited state of the stable Y-configuration in addition to other isomers. The properties of gaseous CH4NO+2 have been disclosed on the basis of collisional activation mass spectrometry as well as unimolecular dissociation (MIKE) in combination with an extensive use of 15N and deuterium labelling. Thermochemical aspects of the protonated carbamic acid are discussed based on semiempirical MNDO calculations, supplementary to appearance energy measurements.

  质子化氨基甲酸是通过消除氨基甲酸乙酯自由基阳离子中的乙烯基而生成的。除了其他异构体外，双氢转移还导致稳定 Y 构型的激发态。气态 CH4NO+2 的性质是在碰撞活化质谱法和单分子解离法（MIKE）的基础上，结合广泛使用 15N 和氘标记法研究出来的。质子化氨基甲酸的热化学问题是根据半经验 MNDO 计算以及外观能量测量结果进行讨论的。