2-isobutyrylmalononitrile | 476371-59-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-isobutyrylmalononitrile
• 英文别名: 2-(2-methylpropanoyl)propanedinitrile
• CAS: 476371-59-2
• 化学式: C₇H₈N₂O
• 分子量: 136.153
• InChiKey: KNQQKUWTZTVZPP-UHFFFAOYSA-N

物化性质

• 沸点：
  187.7±20.0 °C(Predicted)
• 密度：
  1.057±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  64.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-isobutyrylmalononitrile 在 盐酸肼 、 碳酸氢钠 、 三乙胺 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 反应 2.0h， 生成 3-氨基-5-异丙基-1H-吡唑-4-甲腈
  参考文献：
  名称：

  Inhibitor Scaffolds as New Allele Specific Kinase Substrates

  摘要：

  The elucidation of protein kinase signaling networks is challenging due to the large size of the protein kinase superfamily (> 500 human kinases). Here we describe a new class of orthogonal triphosphate substrate analogues for the direct labeling of analogue-specific kinase protein targets. These analogues were constructed as derivatives of the Src family kinase inhibitor PP1 and were designed based on the crystal structures of PP1 bound to HCK and N-6-(benzyl)-ADP bound to c-Src (T338G). 3-Benzylpyrazolopyrimidine triphosphate (3-benzyl-PPTP) proved to be a substrate for a mutant of the MAP kinase p38 (p38-T106G/A157L/L167A). 3-Benzyl-PPTP was preferred by v-Src (T338G) (k(cat)/K-M = 3.2 x 10(6) min(-1) M-1) over ATP or the previously described ATP analogue, N-6 (benzyl) ATP. For the kinase CDK2 (F80G)/cyclin E, 3-benzyl-PPTP demonstrated catalytic efficiency (k(cat)/K-M = 2.6 x 10(4) min(-1) M-1) comparable to ATP (k(cat)/K-M = 5.0 x 10(4) min(-1) M-1) largely due to a significantly better K-M (6.4 muM vs 530 muM). In kinase protein substrate labeling experiments both 3-benzyl-PPTP and 3-phenyl-PPTP prove to be over 4 times more orthogonal than N-6-(benzyl)-ATP with respect to the wild-type kinases found in murine spleenocyte cell lysates. These experiments also demonstrate that [gamma-P-32]-3-benzyl-PPTP is an excellent phosphodonor for labeling the direct protein substrates of CDK2 (F80G)/E in murine spleenocyte cell lysates, even while competing with cellular levels (4 mM) of unlabeled ATP. The fact that this new more highly orthogonal nucleotide is accepted by three widely divergent kinases studied here suggests that it is likely to be generalizable across the entire kinase superfamily.

  DOI：

  10.1021/ja0264798
• 作为产物：
  描述：

  异丁酰氯 、 丙二腈 在 三乙胺 作用下， 以 甲苯 为溶剂， 反应 1.0h， 以88%的产率得到2-isobutyrylmalononitrile
  参考文献：
  名称：

  Herbicidal Compounds

  摘要：

  这项发明涉及式(I)的吡咯烷化合物，其中X、Rb、Rc、R1、R2和R3如规范中所定义。此外，本发明涉及制备式(I)化合物的过程和中间体，包括这些化合物的除草剂组合物，以及利用这些化合物控制植物生长的方法。

  公开号：

  US20160066574A1

文献信息

• Herbicidal Compounds
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：US20160066574A1

  公开（公告）日：2016-03-10

  The invention relates to pyrrolone compounds of the formula (I) wherein X, R b , R c , R 1 , R 2 and R 3 are as defined in the specification. Furthermore, the present invention relates to processes and intermediates for making compounds of formula (I), to herbicidal compositions comprising these compounds and to methods of using these compounds to control plant growth.

  这项发明涉及式(I)的吡咯烷化合物，其中X、Rb、Rc、R1、R2和R3如规范中所定义。此外，本发明涉及制备式(I)化合物的过程和中间体，包括这些化合物的除草剂组合物，以及利用这些化合物控制植物生长的方法。
• HERBICIDAL COMPOUNDS
  申请人：Syngenta Participations AG

  公开号：EP2993986A1

  公开（公告）日：2016-03-16
• HERBICIDAL ISOXAZOLYL SUBSTITUTED PYRROLONE DERIVATIVES
  申请人：Syngenta Participations AG

  公开号：EP2993986B1

  公开（公告）日：2018-01-10
• US9936701B2
  申请人：——

  公开号：US9936701B2

  公开（公告）日：2018-04-10
• [EN] HERBICIDAL COMPOUNDS<br/>[FR] COMPOSÉS HERBICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2014180740A1

  公开（公告）日：2014-11-13

  The invention relates to pyrrolone compoundsof the formula (I) wherein X,R b, R c,R1, R2 and R3 are as defined in the specification. Furthermore, the present invention relates to processes and intermediates for making compounds of formula (I), to herbicidal compositions comprising these compounds and to methods of using these compounds to control plant growth.