butyric acid-[3]pyridylmethyl ester | 117485-76-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: butyric acid-[3]pyridylmethyl ester
• 英文别名: Buttersaeure-[3]pyridylmethylester；Picolinyl butyrate；pyridin-3-ylmethyl butanoate
• CAS: 117485-76-4
• 化学式: C₁₀H₁₃NO₂
• 分子量: 179.219
• InChiKey: IYGBPEOKOSOOBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-吡啶甲醇 、 正丁酸乙烯酯 在 Novozym 435 作用下， 以 正己烷 为溶剂， 以86 %的产率得到butyric acid-[3]pyridylmethyl ester
  参考文献：
  名称：

  Novozym 435 催化合成芳香吡啶酯的条件优化及动力学评价

  摘要：

  报道了一种基于Novozym 435催化、无需搅拌、以吡啶甲醇和乙烯基酯为原料快速合成吡啶酯的新方法。在单因素实验的基础上，采用响应面法（RSM）对酶促酯交换反应进行优化。Novozym 435 循环使用 12 次后，仍能达到 82% 的高产率。在最佳条件下，共合成了22种吡啶酯。通过酶法建立了Novozym 435催化乙酸乙烯酯与3-吡啶甲醇酯交换反应的动力学模型。发现该反应遵循Ping-Pong Bi-Bi机理，并且3-吡啶甲醇抑制该反应。采用气相色谱-质谱-嗅觉测定法（GC-MS-O）分析合成的吡啶酯，3e )、吡啶-3-基甲基肉桂酸酯( 3i )和2-(吡啶-2-基)乙基乙酸酯(3s)具有强烈且优异的香气。通过热重 (TG) 分析发现这三种风味化合物（3e、3i和 3s）在指定温度下具有良好的稳定性。

  DOI：

  10.1016/j.mcat.2023.113532

文献信息

• NOVEL ADENINE COMPOUND AND USE THEREOF
  申请人：ISOBE Yoshiaki

  公开号：US20120178743A1

  公开（公告）日：2012-07-12

  An antiallergic agent for topical administration containing an adenine compound of general formula (1): [wherein ring A represents a 6 to 10 membered, mono or bicyclic, aromatic hydrocarbon or a 5 to 10 membered, mono or bicyclic, aromatic heterocycle containing one to three heteroatoms selected among 0 to 2 nitrogen atoms, 0 or 1 oxygen atom, and 0 or 1 sulfur atom; n is an integer of 0 to 2; m is an integer of 0 to 2; R represents halogeno, (un)substituted alkyl, etc.; X 1 represents oxygen, sulfur, NR 1 (R 1 represents hydrogen or alkyl), or a single bond; Y 1 represents a single bond, alkylene, etc.; Y 2 represents a single bond, alkylene, etc.; Z represents alkylene; and at least one of Q 1 and Q 2 represents —COOR 10 (wherein R 10 represents (un)substituted alkyl, etc.), etc.] or a pharmaceutically acceptable salt of the compound.

  一种用于局部给药的抗过敏剂，包含一种通式（1）的腺嘌呤化合物：[其中环A代表一个6到10个成员的单环或双环芳香烃或一个5到10个成员的单环或双环芳香杂环，其中包含1到3个杂原子，选择自0到2个氮原子，0或1个氧原子和0或1个硫原子；n是0到2的整数；m是0到2的整数；R代表卤素，（未）取代的烷基等；X1代表氧，硫，NR1（R1代表氢或烷基）或单键；Y1代表单键，亚烷基等；Y2代表单键，亚烷基等；Z代表亚烷基；且Q1和Q2中的至少一个代表—COOR10（其中R10代表（未）取代的烷基等），等的药学上可接受的盐。
• ADENINE COMPOUND AND USE THEREOF
  申请人：Dainippon Sumitomo Pharma Co., Ltd.

  公开号：EP1550662B1

  公开（公告）日：2012-07-04
• The Solvent Stability Study with Thermodynamic Analysis and Superior Biocatalytic Activity of Burkholderia cepacia Lipase Immobilized on Biocompatible Hybrid Matrix of Polyvinyl Alcohol and Hypromellose
  作者：Kirtikumar Chandulal Badgujar、Bhalchandra M. Bhanage

  DOI：10.1021/jp5093493

  日期：——

  In the present study, we have synthesized a biocompatible hybrid carrier of hypromellose (HY) and poly(vinyl alcohol) (PVA) for immobilization of Burkholderia cepacia lipase (BCL). The immobilized biocatalyst HY:PVA:BCL was subjected to determination of half-life time (tau) and deactivation rate constant (K-D) in various organic solvents. Biocatalyst showed higher tau-value in a nonpolar solvent like cyclohexane (822 h) as compared to that of a polar solvent such as acetone (347 h), which signifies better compatibility of biocatalyst in the nonpolar solvents. Furthermore, the K-D-value was found to be less in cyclohexane (0.843 x 10(-3)) as compared to acetone (1.997 x 10(-3)), indicating better stability in the nonpolar solvents. Immobilized-BCL (35 mg) was sufficient to achieve 99% conversion of phenethyl butyrate (natural constituent of essential oils and has wide industrial applications) using phenethyl alcohol (2 mmol) and vinyl butyrate (6 mmol) at 44 degrees C in 3 h. The activation energy (E-a) was found to be lower for immobilized-BCL than crude-BCL, indicating better catalytic efficiency of immobilized lipase BCL. The immobilized-BCL reported 6-fold superior biocatalytic activity and 8 times recyclability as compared to crude-BCL. Improved catalytic activity of immobilized enzyme in nonpolar media was also supported by thermodynamic activation parameters such as enthalpy (Delta H-double dagger), entropy (Delta S-double dagger) and Gibbs free energy (Delta G(double dagger)) study, which showed that phenethyl butyrate synthesis catalyzed by immobilized-BCL was feasible as compared to crude-BCL. The present work explains a thermodynamic investigation and superior biocatalytic activity for phenethyl butyrate synthesis using biocompatible immobilized HY:PVA:BCL in nonaqueous media for the first time.
• Esters of pyridyl-3-carbinol
  申请人：HOFFMANN LA ROCHE

  公开号：US02524838A1

  公开（公告）日：1950-10-10
• DETERDING, LEESA J.;GROSS, MICHAEL L., ANAL. CHIM. ACTA, 200,(1987) N 1, 431-445
  作者：DETERDING, LEESA J.、GROSS, MICHAEL L.

  DOI：——

  日期：——