2-乙基-3-甲基戊酸 | 22414-77-3

• 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-3-甲基戊酸
• 英文名称: Valnoctic Acid
• 英文别名: 3-methyl-2-ethylpentanoic acid；2-ethyl-3-methyl-valeric acid；2-Aethyl-3-methyl-valeriansaeure；2-ethyl-3-methyl-pentanoic acid；α-Ethyl-β-methylvaleriansaeure；2-Ethyl-3-methylpentanoic acid
• CAS: 22414-77-3
• 化学式: C₈H₁₆O₂
• 分子量: 144.214
• InChiKey: MVNDLBVMQJUQOA-UHFFFAOYSA-N

物化性质

• 沸点：
  214-225 °C
• 密度：
  0.924±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 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-乙基-3-甲基戊酸 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 生成 2-ethyl-3-methyl-valeryl chloride
  参考文献：
  名称：

  Evaluation of the antiallodynic, teratogenic and pharmacokinetic profile of stereoisomers of valnoctamide, an amide derivative of a chiral isomer of valproic acid

  摘要：

  The purpose of this study was to evaluate the stereoselective pain relieving (antiallodynic) activity, antiallodynic anticonvulsant correlation, teratogenicity and pharmacokinetic profile of two stereoisomers of valnoctamide (VCD). a CNS-active amide derivative of a chiral isomer of valproic acid (VPA). The individual stereoisomers (diastereomers), (2R,3S)-VCD and (2S,3S)-VCD were synthesized and their antiallodynic activity was evaluated in rats using the spinal nerve ligation model of neuropathic pain. The pharmacokinetic profile of the two stereoisomers was evaluated in rats following: 1) i.p. administration of racemic-VCD, 2) i.p. administration of the individual stereoisomers (2R,3S)-VCD and (2S,3S)-VCD. Teratogenicity of racemic-VCD and its two individual stereoisomers was evaluated in a SWV mouse strain known to be highly susceptible to VPA-induced teratogenicity. Racemic-VCD, (2R,35)-VCD and (2S,3S)VCD showed a dose-related reversal of tactile allodynia with ED50 values of 52, 61 and 39 mg/kg, respectively. (2S,35)-VCD was significantly more potent than (2R,3S)-VCD but the opposite is true for its anticonvulsant-effect. In the teratogenicity evaluation racemic-VCD and its two individual stereoisomers showed mild embryotoxicity at doses 7-10 times higher than their antiallodynic-ED50 values, while (2S,3S)-VCD was significantly less embryotoxic than (2R,3S)-VCD and racemic-VCD. Following administration of the racemic-VCD there was an increase in the primary pharmacokinetic parameters of (2S,3S)-VCD but not of (2R,3S)-VCD. This study demonstrates that both racemic-VCD and its stereoisomers show high potency as antiallodynic compounds and possess a wide safety margin. (2S,3S)-VCD is more potent and less embryotoxic than (2R,3S)-VCD and thus, has a potential to become a candidate for development as a new drug for treating neuropathic pain. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.neuropharm.2010.03.004
• 作为产物：
  描述：

  ethyl-sec-butyl-malonic acid 生成 2-乙基-3-甲基戊酸
  参考文献：
  名称：

  Katznelson; Kondakowa, Doklady Akademii Nauk SSSR, 1934, p. II 24

  摘要：

  DOI：

文献信息

• Syntheses and Evaluation of Anticonvulsant Activity of Novel Branched Alkyl Carbamates
  作者：Naama Hen、Meir Bialer、Boris Yagen

  DOI：10.1021/jm201751x

  日期：2012.3.22

  2-ethyl-3-methyl-butyl-carbamate (34) and 2-ethyl-3-methyl-pentyl-carbamate (38) also exhibited potent activity in the pilocarpine-SE model 30 min postseizure onset. Extending the aliphatic side chains of homologous carbamates from 7 to 8 (34 to 35) and from 8 to 9 carbons in the homologues 38 and 43 decreased the activity in the pilocarpine-SE model from ED50 = 81 mg/kg (34) to 94 mg/kg (35) and from 96 mg/kg (38)

  合成了一类新型的19种氨基甲酸酯，并在大鼠最大电击（MES）和皮下甲硝唑（scMet）癫痫发作测试和毛果芸香碱引起的癫痫持续状态（SE）模型中比较了它们的抗惊厥活性。尽管所述烷基氨基甲酸酯紧密的结构特征，仅化合物34，38，和40都处于活动状态的MES试验。癫痫发作后30分钟，类似物2-乙基-3-甲基-丁基-氨基甲酸酯（34）和2-乙基-3-甲基-戊基-氨基甲酸酯（38）也表现出有效的活性。将同源氨基甲酸酯的脂族侧链从7延伸到8（34到35）和同源物38和43中的8至9个碳降低了毛果芸豆SE模型中的活性，从ED 50 = 81 mg / kg（34）降至94 mg / kg（35）和96 mg / kg（38）。分别达到114 mg / kg（43）。最有效的氨基甲酸酯，苯基-乙基-氨基甲酸酯（47）（MES ED 50 = 16 mg / kg）在其结构中包含一个芳香族部分。化合物34，
• 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。
• [EN] SENSOR DYES FOR REAL-TIME SENSING OF METAL IONS IN AQUEOUS ENVIRONMENTS<br/>[FR] COLORANTS DE DÉTECTION POUR LA DÉTECTION EN TEMPS RÉEL D'IONS MÉTALLIQUES DANS DES ENVIRONNEMENTS AQUEUX
  申请人：UWM RES FOUND INC

  公开号：WO2017066672A1

  公开（公告）日：2017-04-20

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  本文提供了用于检测和区分样品中金属的染料，以及包含相同染料的组合物和方法。
• Fuel compositions employing catalyst combustion structure
  申请人：Orr C. William

  公开号：US20050044778A1

  公开（公告）日：2005-03-03

  Metallic vapor phase fuel compositions relating to a broad spectrum of pollution reducing, improved combustion performance, and enhanced stability fuel compositions for use in jet, aviation, turbine, diesel, gasoline, and other combustion applications include co-combustion agents preferably including trimethoxymethylsilane.

  用于喷气、航空、涡轮、柴油、汽油和其他燃烧应用的广泛的减少污染、改善燃烧性能和提高稳定性的金属气相燃料组合物包括助燃剂，最好包括三甲氧基甲基硅烷。
• Aroma particles
  申请人：Renz Karl-Heinz

  公开号：US20050220981A1

  公开（公告）日：2005-10-06

  The invention relates to vitreous aroma particles and the preparation thereof, as well as to the use thereof in foods, consumer articles and pharmaceuticals.

  本发明涉及玻璃质芳香颗粒及其制备方法，以及在食品、消费品和药品中的使用。