苄基巴豆酸酯 | 65416-24-2

• 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: 苄基巴豆酸酯
• 中文别名: 巴豆酸苄酯
• 英文名称: benzyl crotonate
• 英文别名: 2-Butenoic acid, phenylmethyl ester；benzyl but-2-enoate
• CAS: 65416-24-2
• 化学式: C₁₁H₁₂O₂
• 分子量: 176.215
• InChiKey: NCPTYZLUYHXITE-UHFFFAOYSA-N

物化性质

• 熔点：
  112 °C (decomp)
• 沸点：
  121-122 °C(Press: 10 Torr)
• 密度：
  1.0410 g/cm3
• LogP：
  2.617 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916190090

反应信息

• 作为反应物：
  描述：

  苄基巴豆酸酯 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 四氯化碳 为溶剂， 生成 benzyl (E)-4-bromobut-2-enoate
  参考文献：
  名称：

  Synthesis and structure-activity relationships of naftifine-related allylamine antimycotics

  摘要：

  Naftifine (1) is the first representative of the new antifungal allylamine derivatives. Its biological activity is strictly bound to specific structural requirements that are unrelated to those of known antifungals. A tertiary allylamine function seems to be a prerequisite for activity against fungi. By systematic variation of the individual structural elements in 1, detailed structure-activity relationships are defined in which the phenyl ring is the structural feature permitting the widest variations. Versatile synthetic routes to allylamine derivatives and comparative biological data are presented.

  DOI：

  10.1021/jm00151a019
• 作为产物：
  描述：

  benzyl 2-(2-nitrophenylsulfinyl)butanoate 在 sodium acetate 作用下， 以 甲苯 为溶剂， 以88%的产率得到苄基巴豆酸酯
  参考文献：
  名称：

  [EN] PREPARATION OF ALKENES BY MILD THERMOLYSIS OF SULFOXIDES
  [FR] PRÉPARATION D'ALCÈNES PAR THERMOLYSE DOUCE DE SULFOXYDES

  摘要：

  公开号：

  WO2010068371A3

文献信息

• Chemical‐Reductant‐Free Electrochemical Deuteration Reaction using Deuterium Oxide
  作者：Xu Liu、Ruoyu Liu、Jiaxing Qiu、Xu Cheng、Guigen Li

  DOI：10.1002/anie.202005765

  日期：2020.8.10

  We report a method for the electrochemical deuteration of α,β‐unsaturated carbonyl compounds under catalyst‐ and external‐reductant‐free conditions, with deuteration rates as high as 99 % and yields up to 91 % in 2 h. The use of graphite felt for both the cathode and the anode was key to ensuring chemoselectivity and high deuterium incorporation under neutral conditions without the need for an external

  我们报告了一种在无催化剂和无外部还原剂的条件下对α，β-不饱和羰基化合物进行电化学氘化的方法，氘化率高达99％，在2小时内产率高达91％。阴极和阳极同时使用石墨毡是确保在中性条件下无需外部还原剂的情况下化学选择性和高氘掺入的关键。与先前报道的使用化学计量的金属还原剂的氘代反应相比，该方法具有许多优点。机理实验表明，阳极处的O 2析出不仅消除了对外部还原剂的需求，而且还调节了反应混合物的pH值，使其保持中性。
• Substituted indolizine 1,2,3,6,7,8 derivatives, FGFs inhibitors, a method for the preparation thereof and pharmaceutical compositions containing said derivatives
  申请人：Alcouffe Chantal

  公开号：US20060199962A1

  公开（公告）日：2006-09-07

  The invention is directed to a compound of formula I, wherein R, R 1 , R 2 , R 3 and R 4 are as defined herein, or a pharmaceutically acceptable salt thereof, and its pharmaceutically composition, preparation and uses as an inhibitor of FGFs (fibroblast growth factors).

  这项发明涉及一种化合物，其化学式为I， 其中R、R1、R2、R3和R4如本文所定义，或其药学上可接受的盐，以及其作为FGFs（成纤维细胞生长因子）抑制剂的药学组合物、制备和用途。
• Pyrrolidine modulators of CCR5 chemokine receptor activity
  申请人：——

  公开号：US20020094989A1

  公开（公告）日：2002-07-18

  Pyrrolidine compounds of Formula I: 1 (wherein 1 , R 2 , R 3 , R 4 , R 5 ,R 6a , R 6b , R 7 and R 8 are defined herein) are described. The compounds are modulators of CCR5 chemokine receptor activity. The compounds are useful, for example, in the prevention or treatment of infection by HIV and the treatment of AIDS, as compounds or pharmaceutically acceptable salts, or as ingredients in pharmaceutical compositions, optionally in combination with other antivirals, immunomodulators, antibiotics or vaccines. Methods of treating AIDS and methods of preventing or treating infection by HIV are also described.

  Pyrrolidine化合物的化学式I： 1 （其中 1 ，R 2 ，R 3 ，R 4 ，R 5 ，R 6a ，R 6b ，R 7 和R 8 在此定义）已被描述。这些化合物是CCR5趋化因子受体活性的调节剂。这些化合物可用于预防或治疗HIV感染和治疗艾滋病，作为化合物或药学上可接受的盐，或作为药物组成部分，可选择与其他抗病毒药物、免疫调节剂、抗生素或疫苗组合使用。还描述了治疗艾滋病的方法以及预防或治疗HIV感染的方法。
• The effect of fluoromethyl groups on the diastereoselectivity in the electrophilic alkylation
  作者：Kenji Tamura、Takashi Yamazaki、Tomoya Kitazume、Toshio Kubota

  DOI：10.1016/j.jfluchem.2005.04.001

  日期：2005.6

  The effect of fluoromethyl groups on the diastereoselectivity in the electrophilic alkylation is described. In particular, the electrophilic alkylation of enolates with a trifluoromethyl group was proceeded with highly diastereofacial selectivity based on the steric and/or electrostatic effect of substituent with strong electron withdrawing.

  描述了氟甲基对亲电烷基化中非对映选择性的影响。特别地，基于具有强吸电子的取代基的空间和/或静电效应，具有高三非对映选择性地进行具有三氟甲基的烯醇盐的亲电子烷基化。
• Palladium on Charcoal as a Catalyst for Stoichiometric Chemo- and Stereoselective Hydrosilylations and Hydrogenations with Triethylsilane
  作者：Sakari Tuokko、Petri M. Pihko

  DOI：10.1021/op5003209

  日期：2014.12.19

  Stoichiometric quantities of triethylsilane in the presence of activated Pd/C as the catalyst can be used to effect chemo-, regio-, and stereoselective hydrosilylation and transfer hydrogenation reactions. α,β-Unsaturated aldehydes and ketones are selectively hydrosilylated to give the corresponding enol silanes or transfer hydrogenated to give the saturated carbonyl compounds in the presence of other

  在活化的Pd / C作为催化剂的存在下，化学计量的三乙基硅烷可用于进行化学，区域和立体选择性氢化硅烷化和转移氢化反应。在其他可还原官能团的存在下，将α，β-不饱和醛和酮选择性氢化硅烷化，得到相应的烯醇硅烷，或转移氢化，得到饱和羰基化合物。