4-(2-异亚丙基肼基)苯甲酸 | 41902-73-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(2-异亚丙基肼基)苯甲酸
• 中文别名: S-SANH中间体(无水)4-ISOPROPYLIDENEHYDRAZINO-BENZOIC ACID
• 英文名称: 4-isopropylidenehydrazino-benzoic acid
• 英文别名: 4-Isopropylidenhydrazino-benzoesaeure；Aceton-(4-carboxy-phenylhydrazon)；4-(2-(Propan-2-ylidene)hydrazinyl)benzoic acid；4-(2-propan-2-ylidenehydrazinyl)benzoic acid
• CAS: 41902-73-2
• 化学式: C₁₀H₁₂N₂O₂
• mdl: MFCD13176728
• 分子量: 192.217
• InChiKey: GDTOXGJVZDAYNN-UHFFFAOYSA-N

物化性质

• 沸点：
  342.4±44.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  61.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (E)-3-Ureido-but-2-enoic acid ethyl ester 、 4-(2-异亚丙基肼基)苯甲酸 生成 2-甲基吲哚
  参考文献：
  名称：

  Murphy; Jenkins, Journal of the American Pharmaceutical Association (1912), 1943, vol. 32, p. 83,87

  摘要：

  DOI：
• 作为产物：
  描述：

  4-肼基苯甲酸 、 丙酮 生成 4-(2-异亚丙基肼基)苯甲酸
  参考文献：
  名称：

  Grammaticakis, Bulletin de la Societe Chimique de France, 1954, p. 1391,1396

  摘要：

  DOI：

文献信息

• Rapid and efficient bioorthogonal ligation reaction and boron-containing heterocycles useful in conjunction therewith
  申请人：The Research Foundation for The State University of New York

  公开号：US10435418B2

  公开（公告）日：2019-10-08

  A reaction method comprising combining a carbonyl-substituted arylboronic acid or ester and an α-effect amine in aqueous solution at a temperature between about −5 C to 55 C, and a pH between 2 and 8 to produce an adduct. A process is also provided comprising: contacting a boron compound having a boron atom bonded to a sp2 hybridized carbon conjugated with a cis-carbonyl, the boron having at least one labile substituent, with an α-effect amine, in a solvent for a time sufficient to form an adduct, which may proceed to further products.

  一种反应方法，包括在水溶液中将羰基取代的芳基硼酸或酯与 α-效应胺在温度约为 -5 C 至 55 C 之间、pH 值为 2 至 8 之间的条件下结合生成加合物。还提供了一种工艺，包括：将硼化合物与α-效应胺在溶剂中接触，接触时间足以形成加合物，加合物中的硼原子与顺式羰基轭合的sp2杂化碳键合，硼具有至少一个易变取代基，加合物可进一步生成产品。
• Veibel, Acta Chemica Scandinavica (1947), 1947, vol. 1, p. 54,63
  作者：Veibel

  DOI：——

  日期：——
• Veibel; Hauge, Bulletin de la Societe Chimique de France, 1938, vol. <5> 5, p. 1506,1508
  作者：Veibel、Hauge

  DOI：——

  日期：——
• A RAPID AND EFFICIENT BIOORTHOGONAL LIGATION REACTION AND BORON-CONTAINING HETEROCYCLES USEFUL IN CONJUCTION THEREWITH
  申请人：The Research Foundation for The State University of New York

  公开号：EP3134418A1

  公开（公告）日：2017-03-01
• RAPID AND EFFICIENT BIOORTHOGONAL LIGATION REACTION AND BORON-CONTAINING HETEROCYCLES USEFUL IN CONJUNCTION THEREWITH
  申请人：The Research Foundation for The State University of New York

  公开号：US20150329568A1

  公开（公告）日：2015-11-19

  A reaction method comprising combining a carbonyl-substituted arylboronic acid or ester and an α-effect amine in aqueous solution at a temperature between about −5 C to 55 C, and a pH between 2 and 8 to produce an adduct. A process is also provided comprising: contacting a composition having a boron atom bonded to a sp 2 hybridized carbon, the boron having at least one labile substituent, conjugated with a cis-carbonyl, with an α-effect amine, in an aqueous medium for a time sufficient to form an adduct, which may proceed to further products.