3-phenylbenzylisocyanate | 63735-36-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-phenylbenzylisocyanate
• 英文别名: 1-(isocyanatomethyl)-3-phenylbenzene
• CAS: 63735-36-4
• 化学式: C₁₄H₁₁NO
• 分子量: 209.247
• InChiKey: LTMRJPOKAHGBJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-phenylbenzylisocyanate 在 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Cellular Activity of New Small Molecule Protein Arginine Deiminase 3 (PAD3) Inhibitors

  摘要：

  The protein arginine deiminases (PADs) catalyze the post-translational deimination of arginine side chains. Multiple PAD isozymes have been characterized, and abnormal PAD activity has been associated with several human disease states. PAD3 has been characterized as a modulator of cell growth via apoptosis inducing factor and has been implicated in the neurodegenerative response to spinal cord injury. Here, we describe the design, synthesis, and evaluation of conformationally constrained versions of the potent and selective PAD3 inhibitor 2. The cell activity of representative inhibitors in this series was also demonstrated for the first time by rescue of thapsigargin-induced cell death in PAD3-expressing HEK293T cells.

  DOI：

  10.1021/acsmedchemlett.6b00215
• 作为产物：
  描述：

  3-溴联苯 在 盐酸 、 正丁基锂 、 sodium borohydrid 、 ammonium chloride 、 碳酸氢钠 作用下， 以 四氢呋喃 、 甲醇 、 (2S)-N-methyl-1-phenylpropan-2-amine hydrate 、 正己烷 、 甲基叔丁基醚 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-phenylbenzylisocyanate
  参考文献：
  名称：

  Triazolone derivatives, use thereof, and intermediates therefor

  摘要：

  Triazolone衍生物的化学式如下： 其中R1代表可选择取代的C1-10烷基，A1—L1—，A1—ON═CA2等；R2代表氢，C1-6烷基等；R3代表C1-6烷氧基等；T、U和V中的一个代表CR4，另一个代表CH或氮，剩下的一个代表CR5或氮；W代表CR6或氮。

  公开号：

  US06489487B1

文献信息

• TRIAZOLONE DERIVATIVES, USE THEREOF, AND INTERMEDIATE THEREFOR
  申请人：SUMITOMO CHEMICAL COMPANY LIMITED

  公开号：EP1103548A1

  公开（公告）日：2001-05-30

  Triazolone derivatives represented by formula (I), wherein R1 represents optionally substituted C1-10alkyl, A1-L1-, A1-ON=CA2-, etc.; R2 represents hydrogen, C1-4 alkyl, etc.; R3 represents C1-6alkoxy, etc.; one of T, U, and V represents CR4, another represents CH or nitrogen, and the remaining one represents CR5 or nitrogen; and W represents CR6 or nitrogen.

  由式(I)代表的三唑酮衍生物，其中R1代表任选取代的C1-10烷基、A1-L1-、A1-ON＝CA2-等；R2代表氢、C1-4烷基等；R3代表C1-6烷氧基等；T、U和V中的一个代表CR4，另一个代表CH或氮，其余一个代表CR5或氮；W代表CR6或氮。
• US6489487B1
  申请人：——

  公开号：US6489487B1

  公开（公告）日：2002-12-03
• Triazolone derivatives, use thereof, and intermediates therefor
  申请人：Sumitomo Chemical Company, Limited

  公开号：US06489487B1

  公开（公告）日：2002-12-03

  Triazolone derivatives represented by the formula wherein R1 represents optionally substituted C1-10 alkyl, A1—L1—, A1—ON═CA2, etc.; R2 represents hydrogen, C1-6 alkyl, etc.; R3 represents C1-6 alkoxy, etc.; one of T, U, and V represents CR4, another represents CH or nitrogen, and the remaining one represents CR5 or nitrogen; and W represents CR6 or nitrogen.

  Triazolone衍生物的化学式如下： 其中R1代表可选择取代的C1-10烷基，A1—L1—，A1—ON═CA2等；R2代表氢，C1-6烷基等；R3代表C1-6烷氧基等；T、U和V中的一个代表CR4，另一个代表CH或氮，剩下的一个代表CR5或氮；W代表CR6或氮。
• Cellular Activity of New Small Molecule Protein Arginine Deiminase 3 (PAD3) Inhibitors
  作者：Haya Jamali、Hasan A. Khan、Caroline C. Tjin、Jonathan A. Ellman

  DOI：10.1021/acsmedchemlett.6b00215

  日期：2016.9.8

  The protein arginine deiminases (PADs) catalyze the post-translational deimination of arginine side chains. Multiple PAD isozymes have been characterized, and abnormal PAD activity has been associated with several human disease states. PAD3 has been characterized as a modulator of cell growth via apoptosis inducing factor and has been implicated in the neurodegenerative response to spinal cord injury. Here, we describe the design, synthesis, and evaluation of conformationally constrained versions of the potent and selective PAD3 inhibitor 2. The cell activity of representative inhibitors in this series was also demonstrated for the first time by rescue of thapsigargin-induced cell death in PAD3-expressing HEK293T cells.