2-乙基-2,5-二甲基己酸 | 24353-79-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 2-乙基-2,5-二甲基己酸
• 英文名称: 2,5-dimethyl-2-ethyl hexanoic acid
• 英文别名: 2-ethyl-2,5-dimethylhexanoic acid；neodecanoic acid；2,5-Dimethyl-2-ethylhexanoic acid
• CAS: 24353-79-5
• 化学式: C₁₀H₂₀O₂
• 分子量: 172.268
• InChiKey: PKJSRUTWBDIWAR-UHFFFAOYSA-N

物化性质

• 沸点：
  262.1±8.0 °C(Predicted)
• 密度：
  0.913±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2915900090

反应信息

• 作为反应物：
  描述：

  2-乙基-2,5-二甲基己酸 在 4-二甲氨基吡啶 、 草酰氯 、 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) 、 potassium trifluoroacetate 、 三乙胺 、 N,N-二甲基甲酰胺 、 silver(l) oxide 、 S-1,1'-联-2-萘酚 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 17.0h， 生成 2-ethyl-5-methyl-2-((phenylthio)methyl)-N-(quinolin-8-yl)hexanamide
  参考文献：
  名称：

  镍催化未活化的C（sp3）-H键与二硫键直接硫醇化

  摘要：

  描述了未活化的C（sp 3）-H键与二硫键的首次镍催化的巯基化反应。

  DOI：

  10.1039/c5cc01436k
• 作为产物：
  描述：

  2-甲基丁酸 、 1-溴代异戊烷 生成 2-乙基-2,5-二甲基己酸
  参考文献：
  名称：

  Metabolic inactivation of 2-oxiranylmethyl 2-ethyl2,5-dimethylhexanoate (C₁₀GE) in skin, lung and liver of human, rat and mouse

  摘要：

  1. The inactivation of 2-oxiranylmethyl 2-ethyl-2,5-dimethylhexanoate (C(10)GE), one of the most abundant isomers of the epoxy-resin Cardura(R) E-10 glycidyl ester, was studied in subcellular fractions of human, C3H mouse and F344 rat liver, lung and skin.2. C(10)GE is chemically very stable and resistant to aqueous hydrolysis, but it was rapidly metabolized in both cytosolic and microsomal fractions of all organs by epoxide hydrolase (EH)-catalysed hydrolysis of the epoxide moiety as well as carboxylesterase (CE)-catalysed hydrolysis of the ester bond. In cytosol the epoxide group was also effciently conjugated with glutathione, catalysed by glutathione S-transferase (GST), but this conjugation was much less important than hydrolysis in human as well as rodent samples. Although CE-catalysed hydrolysis of C(10)GE would theoretically give rise to the formation of glycidol, a directly acting mutagen, it is highly unlikely that any significant level of glycidol would occur in vivo since reported rates of inactivation of glycidol exceed the total rate of hydrolysis of C(10)GE.3. The overall rates of inactivation in vitro decreased in the following order: mouse, rat > human. Scaling of the data in vitro to clearances in vivo suggests that the detoxifying capacity in the rodents is similar and about an order of magnitude greater than in human. Nevertheless, the rate of inactivation is 2-3 orders of magnitude greater than for simple epoxides such as butadiene monoxide and about one order of magnitude higher than for the diglycidyl ether of bisphenol A (BADGE).4. The transdermal penetration and metabolism of [C-14]-C(10)GE was studied in fresh full-thickness mouse, and dermatomized human and rat skin. Of the total radioactivity applied on the skin, only 0.24+/-0.06 (SD), 1.8 +/- 0.2 and 6.8 +/- 0.6 % penetrated through human, mouse and rat skin respectively. The corresponding apparent skin permeability constants were 0.81, 6.42 and 26.4 x 10(-6) cm/h.5. During transdermal penetration, [C-14]-C(10)GE was extensively hydrolysed to the corresponding diol and the free acid. Only 0.01, 0.11 and 0.21 % of the applied dose was absorbed unchanged through the human, mouse and rat skin respectively.

  DOI：

  10.1080/004982599238065
• 作为试剂：
  描述：

  6-Aminohexylcarbamic acid;hexane-1,6-diamine 在 2-乙基-2,5-二甲基己酸 作用下， 以 水 为溶剂， 反应 2.0h， 以95%的产率得到1,6-己二胺
  参考文献：
  名称：

  PROCESS FOR PREPARING AMINES

  摘要：

  通过在存在公式II中的酸的情况下裂解公式I的碳酸酯，制备一种胺，其中R1=氢、烷基、芳基或苯基，R2=烷基、芳基或苯基，其中R1和R2独立地被取代或未取代，其中R3、R4和R5独立地是烷基或苯基，其中R1、R2、R3、R4和R5相同或不同。

  公开号：

  US20080281126A1

文献信息

• [EN] AMINOALCOHOL COMPOUNDS, PRECURSORS, AND METHODS OF PREPARATION AND USE<br/>[FR] AMINOALCOOLS, LEURS PRÉCURSEURS ET LEURS MÉTHODES DE SYNTHÈSE ET D'EMPLOI
  申请人：DOW GLOBAL TECHNOLOGIES LLC

  公开号：WO2011084273A1

  公开（公告）日：2011-07-14

  Provided are aminoalcohol compounds for use as neutralizing agents for paints and coatings. The compounds are of the formula (I): or salt thereof, wherein R1, R2, R3, R4, R5, and n are as defined herein. Also provided are precursors of the aminoalcohol compounds and processes for making and using them.

  提供了氨基醇化合物，用作涂料和涂层的中和剂。该化合物的化学式为（I）：或其盐，其中R1、R2、R3、R4、R5和n的定义如本文所述。还提供了氨基醇化合物的前体和制备和使用它们的方法。
• [EN] METHOD FOR PREPARING ORGANIC PEROXIDES ON SITE<br/>[FR] METHODE DE PREPARATION DE PEROXYDES ORGANIQUES SUR PLACE
  申请人：AKZO NOBEL NV

  公开号：WO2005075419A1

  公开（公告）日：2005-08-18

  The present invention relates to a process for preparing an organic peroxide and the subsequent use thereof in a (co)polymerization reaction, wherein the process comprises the steps (a), b1 (or b2), (c), (d), and (e), said steps being: (a) the reaction of chlorine with carbon monoxide, (b1) the reaction of phosgene formed in step (a) with one or more alcohols in order to prepare chloroformate, (b2) the reaction of phosgene formed in step (a) with one or more organic acids to prepare acid chloride, optionally in the presence of a catalyst suitable to effect the reaction of phosgene with said one or more organic acids, (c) the reaction of chloroformate, acid chloride, or mixture thereof with (in)organic hydroperoxide and base in an aqueous environment, (d) the transfer of organic peroxide formed in step (c) to a polymerization vessel, and (e) the (co)polymerization of monomer in the polymerization vessel in the presence of one or more organic peroxides transferred in step (d), wherein all of steps (a)-(e) are conducted at one site.

  本发明涉及一种用于制备有机过氧化物并在随后的(共)聚合反应中使用该过氧化物的方法，其中所述过程包括步骤(a)，b1(或b2)，(c)，(d)和(e)，这些步骤为：(a)氯与一氧化碳的反应，(b1)将步骤(a)中形成的光气与一种或多种醇反应以制备氯甲酸甲酯，(b2)将步骤(a)中形成的光气与一种或多种有机酸反应以制备酰氯，可选地在存在适合促进光气与所述一种或多种有机酸反应的催化剂的情况下进行，(c)将氯甲酸甲酯、酰氯或其混合物与(无机)有机过氧化氢和碱在水环境中反应，(d)将步骤(c)中形成的有机过氧化物转移到聚合釜中，以及(e)在聚合釜中，在步骤(d)转移的一种或多种有机过氧化物存在下，对单体进行(共)聚合，其中步骤(a)-(e)都在同一地点进行。
• [EN] CELLULAR SIGNALLING INHIBITORS, THEIR FORMULATIONS AND METHODS THEREOF<br/>[FR] INHIBITEURS DE SIGNALISATION CELLULAIRE, LEURS FORMULES ET LEURS PROCÉDÉS
  申请人：INVICTUS ONCOLOGY PVT LTD

  公开号：WO2017137958A1

  公开（公告）日：2017-08-17

  The present disclosure relates generally to Cellular Signalling inhibitors of compound of Formula (I), compositions and formulations comprising the same, methods, processes, and uses thereof. In particular, the present disclosure provides CSF-1R inhibitors demonstrating sustained inhibition of CSF/CSF1R signalling pathway with decreased toxicity. The present disclosure also provides supramolecular combinatorial therapeutics, wherein a CSF-1R inhibitor is combined with one or more of a chemotherapeutic agent, a kinase inhibitor, and an immunoregulator, each of which is optionally conjugated with a lipid. The present disclosure also provides a method for treating cancer, allergy, Systemic lupus erythematosus, nephritis, Chronic Obstructive Pulmonary Disease, and abnormal macrophage functions or any combinations thereof.

  本公开涉及一般细胞信号传导抑制剂，涉及式(I)的化合物、包含该化合物的组合物和制剂、以及它们的方法、过程和使用。特别是，本公开提供了CSF-1R抑制剂，它们表现出对CSF/CSF1R信号通路的持续抑制，并且毒性降低。本公开还提供了超分子组合疗法，其中CSF-1R抑制剂与一个或多个化疗剂、激酶抑制剂和免疫调节剂结合，其中每个可选地与脂质偶联。本公开还提供了一种治疗癌症、过敏、系统性红斑狼疮、肾炎、慢性阻塞性肺病和异常巨噬细胞功能或其任何组合的方法。
• [EN] NOVEL INHIBITORS OF CELLULAR SIGNALLING<br/>[FR] NOUVEAUX INHIBITEURS DE SIGNALISATION CELLULAIRE
  申请人：INVICTUS ONCOLOGY PVT LTD

  公开号：WO2018146641A1

  公开（公告）日：2018-08-16

  The present disclosure relates generally to Cellular Signalling inhibitors of compound of Formula I, compositions and formulations comprising the same, methods, processes, and uses thereof. In particular, the present disclosure provides CSF-1R inhibitors of BLZ-945-lipids conjugates, GW2580-lipid conjugates and PLX-3397-lipid conjugates demonstrating sustained inhibition of CSF/CSF1R signalling pathway with decreased toxicity. The present disclosure also provides supramolecular combinatorial therapeutics, wherein a CSF-1R inhibitor is combined with one or more of a chemotherapeutic agent, a kinase inhibitor, and an immunoregulator, each of which is optionally conjugated with a lipid. The present disclosure also provides a method for treating cancer, allergy, Systemic lupus erythematosus, nephritis, Chronic Obstructive Pulmonary Disease, and abnormal macrophage functions or any combinations thereof.

  本公开涉及一般性地与化合物I的细胞信号抑制剂有关，包括包含相同的组合物和配方、方法、过程和用途。具体而言，本公开提供了BLZ-945-脂质共轭物、GW2580-脂质共轭物和PLX-3397-脂质共轭物的CSF-1R抑制剂，表现出对CSF/CSF1R信号通路的持续抑制并降低毒性。本公开还提供了超分子组合治疗方法，其中CSF-1R抑制剂与化疗药物、激酶抑制剂和免疫调节剂中的一个或多个结合，每种药物可选择性地与脂质共轭。本公开还提供了一种治疗癌症、过敏、系统性红斑狼疮、肾炎、慢性阻塞性肺病和异常巨噬细胞功能或其任何组合的方法。
• CONJUGATE-BASED ANTIFUNGAL AND ANTIBACTERIAL PRODRUGS
  申请人：Bapat Abhijit S.

  公开号：US20140364595A1

  公开（公告）日：2014-12-11

  The invention provides conjugate-based antifungal or antibacterial prodrugs formed by coupling at least one anti-fungal agent or antibacterial agent with at least one linker and/or carrier. The prodrugs are of formula: (i) (AFA) m -X-(L) n ; (ii) [(AFA) m′ -X] p -L; (iii) AFA-[X-(L) n′ ] q ; or (iv) (AFA) m″ -X, wherein: AFA is an antifungal agent or an antibacterial agent; L is a carrier; X is a linker; m ranges from 1 to 10; n ranges from 2 to 10; m′ is 1 to 10; p is 1 to 10; n′ is 1 to 10; and q is 1 to 10, provided that q′ and n are not both 1; and m″ is 1 to 10. The invention also provides nanoparticles comprising the conjugate-based prodrugs. Additionally, the invention also provides non-conjugated antifungal and antibacterial agents in the form of nanoparticles.

  该发明提供了由至少一种抗真菌剂或抗菌剂与至少一种连接剂和/或载体偶联形成的基于共轭的抗真菌或抗菌前药。这些前药的公式为：(i) (AFA) m -X-(L) n ; (ii) [(AFA) m′ -X] p -L; (iii) AFA-[X-(L) n′ ] q ; 或 (iv) (AFA) m″ -X，其中：AFA是抗真菌剂或抗菌剂；L是载体；X是连接剂；m范围从1到10；n范围从2到10；m′为1到10；p为1到10；n′为1到10；q为1到10，前提是q'和n不同时为1；m″为1到10。该发明还提供了包含基于共轭的前药的纳米粒子。此外，该发明还提供了以纳米粒子形式的非共轭抗真菌和抗菌剂。