pyrazole-1-carboxylic acid benzyl ester | 219580-34-4

• 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: pyrazole-1-carboxylic acid benzyl ester
• 英文别名: 1-benzyloxycarbonylpyrazole；benzyl 1H-pyrazole-1-carboxylate；benzyl pyrazole-1-carboxylate
• CAS: 219580-34-4
• 化学式: C₁₁H₁₀N₂O₂
• 分子量: 202.213
• InChiKey: VCOVXPNYFAUGFN-UHFFFAOYSA-N

物化性质

• 沸点：
  343.9±35.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  pyrazole-1-carboxylic acid benzyl ester 在 四(三苯基膦)钯 、 正丁基锂 、 potassium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 25.35h， 生成 C₁₅H₁₂N₄O₂
  参考文献：
  名称：

  Organometallic compound and organic light-emitting device including the same

  摘要：

  公开号：

  EP2706064B1
• 作为产物：
  描述：

  吡唑 、 氯甲酸苄酯 在 sodium hydride 作用下， 以 二氯甲烷 为溶剂， 反应 4.5h， 以85%的产率得到pyrazole-1-carboxylic acid benzyl ester
  参考文献：
  名称：

  Organometallic compounds and organic light emitting devices including the same

  摘要：

  提供了包括有机金属化合物和含有这些金属化合物的有机发光器件。每种有机金属化合物可能是一个过渡金属配合物，包括最多七个有机配体，其中包括一个到三个配体是2-(吡唑-3-基)嘧啶和2-(1,2,4-三唑-3-基)嘧啶之一的衍生物。包括这些有机金属化合物的有机发光器件显示出比包括比较性有机金属配合物的有机发光器件更低的驱动电压、更高的亮度、更高的效率和更好的寿命特性。

  公开号：

  US09595683B2

文献信息

• NOVEL BETA-LACTAMASE INHIBITOR AND PROCESS FOR PREPARING THE SAME
  申请人：MEIJI SEIKA PHARMA CO., LTD.

  公开号：US20150141401A1

  公开（公告）日：2015-05-21

  A diazabicyclooctane compound, which is a beta-lactame inhibitor, represented by the following formula (I): wherein A represents Ra(Rb)N— or RcO—; B represents NH or NC 1-6 alkyl; C represents benzyl, H or SO 3 M, wherein M represents H, an inorganic or an organic cation; Ra and Rb represent H, C 1-6 alkyl or acyl; Rc represents C 1-6 alkyl or a heterocyclyl; A is unsubstituted or substituted with 0 to 4 substituents Fn1, wherein Fn1 represents C 1-6 alkyl, O═, or Rg-(CH 2 ) 0-3 —, wherein Rg represents a heterocyclyl, phenyl, heteroaryl, acyl, RdO 2 S—, Re(Rf)N—, Re(Rf)NCO—, ReO—, ReOCO— or a protective group, wherein Rd represents C 1-6 alkyl or MO—; Re and Rf represent H or C 1-6 alkyl, and a heterocycle having at least one nitrogen atom may be formed between Ra and Rb, between Rc and B, or between Re and Rf.

  这是一种二氮杂双环辛烷化合物，是一种β-内酰胺酶抑制剂，化学式为(I)，其中A代表Ra(Rb)N—或RcO—；B代表NH或NC1-6烷基；C代表苄基、氢或SO3M，其中M代表氢、无机或有机阳离子；Ra和Rb代表氢、C1-6烷基或酰基；Rc代表C1-6烷基或杂环基；A未被取代或被0至4个取代基Fn1取代，其中Fn1代表C1-6烷基、O═或Rg-(CH2)0-3—，其中Rg代表杂环基、苯基、杂环芳基、酰基、RdO2S—、Re(Rf)N—、Re(Rf)NCO—、ReO—、ReOCO—或保护基，其中Rd代表C1-6烷基或MO—；Re和Rf代表氢或C1-6烷基，Ra和Rb之间、Rc和B之间或Re和Rf之间可以形成至少一个含有氮原子的杂环。
• BETA-LACTAMASE INHIBITOR AND PROCESS FOR PREPARING THE SAME
  申请人：MEIJI SEIKA PHARMA CO., LTD.

  公开号：US20160024090A1

  公开（公告）日：2016-01-28

  A diazabicyclooctane compound, which is a beta-lactame inhibitor, represented by the following formula (I): wherein A represents Ra(Rb)N— or RcO—; B represents NH or NC 1-6 alkyl; C represents benzyl, H or SO 3 M, wherein M represents H, an inorganic or an organic cation; Ra and Rb represent H, C 1-6 alkyl or acyl; Rc represents C 1-6 alkyl or a heterocyclyl; A is unsubstituted or substituted with 0 to 4 substituents Fn1, wherein Fn1 represents C 1-6 alkyl, O═, or Rg-(CH 2 ) 0-3 —, wherein Rg represents a heterocyclyl, phenyl, heteroaryl, acyl, RdO 2 S—, Re(Rf)N—, Re(Rf)NCO—, ReO—, ReOCO— or a protective group, wherein Rd represents C 1-6 alkyl or MO—; Re and Rf represent H or C 1-6 alkyl, and a heterocycle having at least one nitrogen atom may be formed between Ra and Rb, between Rc and B, or between Re and Rf.

  一种二氮杂双环辛烷化合物，其为β-内酰胺酶抑制剂，由以下式子（I）表示：其中，A代表Ra（Rb）N-或RcO-；B代表NH或NC1-6烷基；C代表苄基、H或SO3M，其中M代表H、无机或有机阳离子；Ra和Rb代表H、C1-6烷基或酰基；Rc代表C1-6烷基或杂环基；A未被取代或被0至4个Fn1取代，其中Fn1代表C1-6烷基、O═或Rg-(CH2)0-3-，其中Rg代表杂环基、苯基、杂环芳基、酰基、RdO2S-、Re(Rf)N-、Re(Rf)NCO-、ReO-、ReOCO-或保护基，其中Rd代表C1-6烷基或MO-；Re和Rf代表H或C1-6烷基，Ra和Rb之间、Rc和B之间或Re和Rf之间可以形成至少一个含有氮原子的杂环。
• Beta-lactamase inhibitor and process for preparing the same
  申请人：MEIJI SEIKA PHARMA CO., LTD.

  公开号：US10023573B2

  公开（公告）日：2018-07-17

  A process for preparing a diazabicyclooctane compound represented by the following formula (I): wherein A represents RcO—; B represents NH or NC1-6 alkyl; C represents a benzyl group; Rc represents a C1-6 alkyl group; A is substituted with one substituent Fn1, wherein Fn1 represents an azetidine group; the process including: (a) silylating the compound represented by the following formula (IV-c): wherein in the formula (IV-c), OBn represents benzyloxy, and (b) carrying out an intramolecular urea formation reaction.

  一种制备下式(I)所代表的重氮双环辛烷化合物的工艺： 其中A代表RcO-；B代表NH或NC1-6烷基；C代表苄基；Rc代表C1-6烷基；A被一个取代基Fn1取代，其中Fn1代表氮杂环丁烷基团；该工艺包括：(a)将下式(IV-c)代表的化合物硅烷化： 其中，在式 (IV-c) 中，OBn 代表苄氧基，以及 (b) 进行分子内脲形成反应。
• Processes for preparing a diazabicyclooctane compound
  申请人：MEIJI SEIKA PHARMA CO., LTD.

  公开号：US10556905B2

  公开（公告）日：2020-02-11

  A process for preparing a diazabicyclooctane compound represented by the following formula (I): wherein A represents RcO—; B represents NH or NC1-6 alkyl; C represents a benzyl group; Rc represents a C1-6 alkyl group; A is substituted with one substituent Fn1, wherein Fn1 represents an azetidine group; the process including: (a) silylating the compound represented by the following formula (IV-c): wherein in the formula (IV-c), OBn represents benzyloxy, and (b) carrying out an intramolecular urea formation reaction.

  一种制备下式(I)所代表的重氮双环辛烷化合物的工艺： 其中A代表RcO-；B代表NH或NC1-6烷基；C代表苄基；Rc代表C1-6烷基；A被一个取代基Fn1取代，其中Fn1代表氮杂环丁烷基团；该工艺包括：(a)将下式(IV-c)代表的化合物硅烷化： 其中，在式 (IV-c) 中，OBn 代表苄氧基，以及 (b) 进行分子内脲形成反应。
• New facile alkoxycarbonylating agent, alkyl pyrazole-1-carboxylates. The preparation and the utilities
  作者：Choji Kashima、Shiro Tsuruoka、Saori Mizuhara

  DOI：10.1016/s0040-4020(98)00947-8

  日期：1998.12

  Alkyl pyrazole-1-carboxylates (2), which were readily prepared from alkyl chloroformate or carbazate in good yields, were provided as the new facile alkoxycarbonylating agents toward the Grignard reagents for the synthesis of one carbon higher carboxylic esters. Also amines were alkoxycarbonylated by 2 to produce the corresponding urethanes even in an aqueous medium. Benzyl 3,5-dimethylpyrazole-1-carboxylate (2d) could be utilized for the Cbz-protection of amino acids and esters in good yield without any racemization. (C) 1998 Elsevier Science Ltd. All rights reserved.