2-pyridin-4-yl-4,5-dihydro-thiazole-4-carboxylic acid | 2590-05-8

• 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-pyridin-4-yl-4,5-dihydro-thiazole-4-carboxylic acid
• 英文别名: 2-(p-Pyridyl)-Δ²-thiazolin-carbonsaeure-(4)；2-Pyridyl-(4)-Δ²-thiazolin-(4)-carbonsaeure；2-pyridin-1-ium-4-yl-4,5-dihydro-1,3-thiazole-4-carboxylate
• CAS: 2590-05-8
• 化学式: C₉H₈N₂O₂S
• mdl: MFCD02854712
• 分子量: 208.241
• InChiKey: RXOSZQRLNYGARB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  87.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为产物：
  描述：

  异烟亚氨酸乙酯 在 barium dihydroxide 作用下， 生成 2-pyridin-4-yl-4,5-dihydro-thiazole-4-carboxylic acid
  参考文献：
  名称：

  Banashek,A.; Shchukina,M.N., Journal of general chemistry of the USSR, 1960, vol. 30, p. 3296 - 3299

  摘要：

  DOI：

文献信息

• Analogs of Firefly Luciferin
  作者：Emil H. White、Helmut Wörther、George F. Field、William D. McElroy

  DOI：10.1021/jo01018a054

  日期：1965.7
• Predicting the Reactivity of Nitrile-Carrying Compounds with Cysteine: A Combined Computational and Experimental Study
  作者：Anna Berteotti、Federica Vacondio、Alessio Lodola、Michele Bassi、Claudia Silva、Marco Mor、Andrea Cavalli

  DOI：10.1021/ml400489b

  日期：2014.5.8

  Here, we report on a mechanistic investigation based on DFT calculations and kinetic measures aimed at determining the energetics related to the cysteine nucleophilic attack on nitrile-carrying compounds. Activation energies were found to correlate well with experimental kinetic measures of reactivity with cysteine in phosphate buffer. The agreement between computations and experiments points to this DFT-based approach as a tool for predicting both nitrile reactivity toward cysteines and the toxicity of nitriles as electrophile agents.
• US4940730A
  申请人：——

  公开号：US4940730A

  公开（公告）日：1990-07-10
• Banashek,A.; Shchukina,M.N., Journal of general chemistry of the USSR, 1960, vol. 30, p. 3296 - 3299
  作者：Banashek,A.、Shchukina,M.N.

  DOI：——

  日期：——