2-(tert-butyl)pentanoic acid | 81109-00-4

• 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: 2-(tert-butyl)pentanoic acid
• 英文别名: 2-Tert-butylpentanoic acid
• CAS: 81109-00-4
• 化学式: C₉H₁₈O₂
• 分子量: 158.241
• InChiKey: XAYXFRHWPCNHHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(tert-butyl)pentanoic acid 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 生成 2-tert-butylpentanoyl chloride
  参考文献：
  名称：

  Syntheses and Evaluation of Anticonvulsant Profile and Teratogenicity of Novel Amide Derivatives of Branched Aliphatic Carboxylic Acids with 4-Aminobenzensulfonamide

  摘要：

  Despite the availability of 14 new antiepileptic drugs (AEDs), about 30% of epileptic patients are not seizure-free. Consequently there is substantial need to develop new effective AEDs. A novel class of aromatic amides composed of phenylacetic acid or branched aliphatic carboxylic acids, with five to nine carbons in their carboxylic moiety, and aminobenzenesulfonamide were synthesized and evaluated in the anticonvulsant rat-maximal electroshock (MES) and subcutaneous metrazol seizure (scMet) tests. Fourteen of the synthesized amides had an anticonvulsant ED(50) of <50 mg/kg in the rat-MES test. The amides 2-methyl-N-(4-sulfamoylphenyl)butyramide (10), 2-ethyl-N-(4-sulfamoylphenyl)butyramide (11), and 3,3-dimethyl-N-(4-sulfamoylphenyl)butyramide (15) were the most potent compounds possessing MES-ED(50) values of 7.6, 9.9, and 9.4 mg/kg and remarkable protective index (PI = TD(50)/ ED(50)) values of 65.7, 50.5, and 53.2, respectively. These potent sulfanylamides caused neural tube defects only at doses markedly exceeding their effective dose. The anticonvulsant properties of these compounds make them potential candidates for further development as new, potent, and safe AEDs.

  DOI：

  10.1021/jm100170w
• 作为产物：
  描述：

  3,3-二甲基-1-丁酸 、 1-碘代丙烷 在 N,N-二甲基丙烯基脲 、 正丁基锂 、 二异丙胺 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 1.0h， 以53%的产率得到2-(tert-butyl)pentanoic acid
  参考文献：
  名称：

  游离羧酸的直接 β- 和 γ-C(sp3)-H 炔基化。

  摘要：

  在这项研究中，我们报告了一种用于钯催化 C(sp 3 )−H 活化的新型配体的鉴定，该配体能够实现游离羧酸底物的直接炔基化。与以前的合成方法相比，不需要引入/去除外源导向基团。多种酸（包括 α-季铵盐和具有挑战性的 α-非季铵盐）均可用作底物。此外，还报道了远端 γ 位的炔基化。最后，本研究涵盖了标题转换的对映选择性变体的初步发现以及所获得产品的合成应用。

  DOI：

  10.1002/anie.202010784

文献信息

• Synthesis and Evaluation of Antiallodynic and Anticonvulsant Activity of Novel Amide and Urea Derivatives of Valproic Acid Analogues
  作者：Dan Kaufmann、Meir Bialer、Jakob Avi Shimshoni、Marshall Devor、Boris Yagen

  DOI：10.1021/jm901229s

  日期：2009.11.26

  Valproic acid (VPA, 1) is a major broad spectrum antiepileptic and central nervous system drug widely used to treat epilepsy, bipolar disorder, and migraine. VPA’s clinical use is limited by two severe and life-threatening side effects, teratogenicity and hepatotoxicity. A number of VPA analogues and their amide, N-methylamide and urea derivatives, were synthesized and evaluated in animal models of

  丙戊酸（VPA，1）是主要的广谱抗癫痫药和中枢神经系统药物，广泛用于治疗癫痫，双相情感障碍和偏头痛。VPA的临床使用受到两种严重且危及生命的副作用，致畸性和肝毒性的限制。合成了许多VPA类似物及其酰胺，N-甲基酰胺和尿素衍生物，并在神经性疼痛和癫痫的动物模型中进行了评估。其中，两种酰胺和两种尿素衍生物（1）作为抗神经痛药的效价最高，酰胺（19和20）的ED 50值分别为49和51 mg / kg，尿素衍生物的ED 50值为49和74 mg / kg。 （29和33）。19，20，和29是等效于加巴喷丁，用于治疗神经性疼痛的主要药物。这些数据表明上述新型化合物作为用于治疗神经性疼痛的未来药物开发的候选物的巨大潜力。
• Liquid crystal compound having lactone ring, liquid crystal composition, and liquid crystal display device
  申请人：Goto Mayumi

  公开号：US20070108410A1

  公开（公告）日：2007-05-17

  A nematic liquid crystal compound represented by any one of formulas (a-1) to (a-6): in formulas (a-1) to (a-6), Ra and Rb are each independently hydrogen or alkyl having 1 to 10 carbons, provided that in the alkyl, —CH2- may be replaced by —O—, —(CH2)2- may be replaced by —CH═CH—, and hydrogen may be replaced by a halogen; ring A1 and ring A2 are each independently trans-1,4-cyclohexylene or 1,4-phenylene, provided that in these rings hydrogen may be replaced by a halogen, and in the case where the ring is trans-1,4-cyclohexylene, —CH2- may be replaced by —O—, and —CH2CH— may be replaced by —CH═C—; and Z1 and Z2 are each independently a single bond, —COO—, —OCO—, —OCH2-, —CH2O— or —CH2CH2-, provided that in formula (a-3), in the case where ring A2 is trans-1,4-cyclohexylene, Z2 is a single bond, —COO—, —OCO—, —OCH2- or —CH2O—, in the case where Ra is —C3H7, Rb is —OC2H5, and Z2 is a single bond, ring A2 is trans-1,4-cyclohexylene, 1,3-dioxane-2,5-diyl, 2-fluoro-1,4-phenylene, 3-fluoro-1,4-phenylene, 2-fluoro-3-chloro-1,4-phenylene, 2-chloro-3-fluoro-1,4-phenylene or 2,3-dichloro-1,4-phenylene, and in formula (a-4), in the case where ring A1 is trans-1,4-cyclohexylene, Z1 is a single bond, —COO—, —OCO—, —OCH2O—.

  任何一个式子(a-1)到(a-6)所代表的向列相液晶化合物： 在式子(a-1)到(a-6)中，Ra和Rb各自独立地代表氢或有1到10个碳的烷基，其中在烷基中，-CH2-可以被- O-代替，-(CH2)2-可以被-CH═CH-代替，氢可以被卤素代替；环A1和环A2各自独立地代表反式1,4-环己烷基或1,4-苯基，其中在这些环中，氢可以被卤素代替，在环为反式1,4-环己烷基的情况下，-CH2-可以被-O-代替，而-CH2CH-可以被-CH═C-代替；Z1和Z2各自独立地代表单键，-COO-，-OCO-，-OCH2-，-CH2O-或-CH2CH2-，其中在式子(a-3)中，在环A2为反式1,4-环己烷基的情况下，Z2为单键，-COO-，-OCO-，-OCH2-或-CH2O-，在Ra为-C3H7，Rb为-OC2H5，且Z2为单键的情况下，环A2为反式1,4-环己烷基，1,3-二氧六环基，2-氟-1,4-苯基，3-氟-1,4-苯基，2-氟-3-氯-1,4-苯基，2-氯-3-氟-1,4-苯基或2,3-二氯-1,4-苯基，在式子(a-4)中，在环A1为反式1,4-环己烷基的情况下，Z1为单键，-COO-，-OCO-，-OCH2O-。
• OXIDIZED LIPID COMPOUNDS AND USES THEREOF
  申请人：Kovalevski-Ishai Eti

  公开号：US20110207703A1

  公开（公告）日：2011-08-25

  Novel oxidized lipids are provided herein, as well as methods for producing same, and uses thereof in treating or preventing an inflammation associated with endogenous oxidized lipids and related conditions.

  本文提供了新型氧化脂类化合物，以及制备方法，以及将其用于治疗或预防与内源性氧化脂类化合物和相关疾病相关的炎症的用途。
• CHYMASE INHIBITORS
  申请人：Abeywardane Asitha

  公开号：US20120129863A1

  公开（公告）日：2012-05-24

  Disclosed are small molecule inhibitors which are useful in treating various diseases and conditions involving chymase. Also disclosed are pharmaceutical compositions, methods of using and making the same.

  本发明涉及小分子抑制剂，用于治疗涉及chymase的各种疾病和病状。同时还揭示了制药组合物、使用和制备方法。
• Insoluble compositions for controlling blood glucose
  申请人：ELI LILLY AND COMPANY

  公开号：EP0925792A2

  公开（公告）日：1999-06-30

  The present invention relates to insoluble compositions comprising a protein selected from the group consisting of insulin, insulin analogs, and proinsulins; a derivatized protein selected from the group consisting of derivatized insulin, derivatized insulin analog, and derivatized proinsulin; a complexing compound; a hexamer-stabilizing compound; and a divalent metal cation. Formulations of the insoluble composition are suitable for both parenteral and non-parenteral delivery for treating hyperglycemia and diabetes. Microcrystal forms of the insoluble precipitate are pharmaceutically analogous to the neutral protamine Hagedorn (NPH) insulin crystal form. Surprisingly, it has been discovered that suspension formulations of such insoluble compositions possess unique and controllable dissolution properties that provide therapeutically advantageous glucodynamics compared with insulin NPH formulations.

  本发明涉及不溶性组合物，该组合物包含选自由胰岛素、胰岛素类似物和原胰岛素组成的组的蛋白质；选自由衍生化胰岛素、衍生化胰岛素类似物和衍生化原胰岛素组成的组的衍生化蛋白质；复合物；六聚体稳定化合物；以及二价金属阳离子。不溶性组合物的制剂既适用于肠道外给药，也适用于治疗高血糖和糖尿病的非肠道外给药。不溶性沉淀物的微晶形式在药学上类似于中性原明哈格登（NPH）胰岛素晶体形式。令人惊奇的是，人们发现这种不溶性组合物的悬浮制剂具有独特的可控溶解特性，与 NPH 胰岛素制剂相比，这种悬浮制剂具有治疗上有利的血糖动力学特性。