3,3-二甲基丁基乙酸酯 | 1421-87-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 3,3-二甲基丁基乙酸酯
• 英文名称: 3,3-dimethylbutyl acetate
• 英文别名: 3.3-Dimethyl-1-butylacetat；1-Acetoxy-3,3-dimethyl-butan；3,3-Dimethylbutylacetat；3,3-Dimethylbutylacetate
• CAS: 1421-87-0
• 化学式: C₈H₁₆O₂
• mdl: MFCD00048266
• 分子量: 144.214
• InChiKey: AVXZMWDBEBBNOE-UHFFFAOYSA-N

物化性质

• 沸点：
  148-152 °C
• 密度：
  0.8823 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915390090

反应信息

• 作为反应物：
  描述：

  3,3-二甲基丁基乙酸酯 在 sodium chloride 作用下， 生成 3,3-二甲基-1-丁基酸酯 、 溶剂黄146
  参考文献：
  名称：

  Effects of volume and surface property in hydrolysis by acetylcholinesterase. The trimethyl site

  摘要：

  beta-Substituted ethyl acetates, XCH2CH2OCOCH3, have been prepared, and their hydrolysis by acetylcholinesterase has been studied. Log of enzymic reactivity, normalized for intrinsic reactivity in hydrolysis by hydroxide, log (kcat/Km)n, rises linearly with increasing refraction volume, MR (or RD25), for substrates with beta-X = H, Cl, Br, CH3CH2, (CH3)2CH, (CH3)2S+, (CH3)3N+, and (CH3)3C. Larger substituents may be accommodated, (CH3)3Si and (CH3CH2)3N+, with no further increase in rate. Substrates with beta-substituents CH3S, CH3S(O), (CH3)3N+(OH), and CH3S(O2) are less reactive than consistent with the relation with MR by factors of 5-40, indicating that hydrophobic surface and desolvation of the substrate--enzyme interface may be necessary for maximum reactivity correlated with MR. Values of log (kcat/Km)n for substrates with beta-substituents X = CH3S, Cl, Br, CH3CH2, (CH3)2CH, (CH3)3C, and (CH3)3Si rise linearly with increasing hydrophobicity, pi, but reactivity of substrates with X = (CH3)3N+ and (CH3)2S+ are more reactive than consistent with a relation to pi by factors of 300 and 40 and with X = CH3S(O2), CH3S(O), and (CH3)2N+(OH), by factors of 7-100. Reactivity appears related to (i) volume of the beta-substituent and its fit in its subsite, which is trimethyl rather than anionic, and (ii) the hydrophobicity of its surface.

  DOI：

  10.1021/jm00378a020
• 作为产物：
  描述：

  3,3-二甲基-1-丁酸 在 lithium aluminium tetrahydride 、 乙醚 、 硫酸 作用下， 生成 3,3-二甲基丁基乙酸酯
  参考文献：
  名称：

  The Synthesis of Branched Primary and Secondary Alkyl Acetates

  摘要：

  DOI：

  10.1021/ja01601a068

文献信息

• Benzimidazole Derivatives and Preparation Process and Pharmaceutical Uses Thereof
  申请人：WUHAN LL SCIENCE AND TECHNOLOGY DEVELOPMENT CO., LTD

  公开号：US20170022188A1

  公开（公告）日：2017-01-26

  The invention belongs to the technical field of pharmaceutical chemistry, and particularly pertains to benzimidazole derivatives, and preparation process and pharmaceutical uses thereof. Benzimidazole derivatives include Ligustrazine and NO donor derivatives. The kind of the compounds can rapidly release Ligustrazine or No in vivo, so that they can produce effective synergetic effects with Azilsartan, to enhance the anti-hypertension effect, and reduce adverse effects, and the released Ligustrazine can produce ideal protection to patients' livers and kidneys, thereby filling blanks in the prior art

  这项发明属于药物化学技术领域，特别涉及苯并咪唑衍生物及其制备工艺和药用用途。苯并咪唑衍生物包括川芎素和NO供体衍生物。这些化合物可以在体内快速释放川芎素或NO，从而能够与阿利沙坦产生有效的协同作用，增强抗高血压效果，减少不良反应，释放的川芎素可以对患者的肝脏和肾脏产生理想的保护作用，从而填补了先前技术领域的空白。
• [EN] BENZIMIDAZOLE DERIVATIVES AS MCH RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE COMME ANTAGONISTES DU RÉCEPTEUR MCH
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2013105676A1

  公开（公告）日：2013-07-18

  The present invention provides an aromatic ring compound having a melanin-concentrating hormone receptor antagonistic action and useful as an agent for the prophylaxis or treatment of obesity and the like. The present invention relates to a compound represented by the formula (I) wherein each symbol as defined in the specification, or a salt thereof.

  本发明提供了一种具有黑色素浓集激素受体拮抗作用并且用作预防或治疗肥胖等疾病的芳香环化合物。本发明涉及一种由式(I)表示的化合物，其中每个符号如规范中定义的，或其盐。
• Cathepsin K inhibitors
  申请人：Bamberg Timothy Joe

  公开号：US20070032484A1

  公开（公告）日：2007-02-08

  The present invention provides a compound of the Formula: a pharmaceutically acceptable salt, a solvate, or a prodrug thereof, wherein m, n, Ar 1 , R 1 , R 2 , R 3 , R 4 , and R 5 are those defined herein. The present invention also provides methods for using and preparing compounds of Formula I.

  本发明提供了一种公式的化合物： 其药学上可接受的盐、溶剂合物或前药，其中m、n、Ar 1 、R 1 、R 2 、R 3 、R 4 和R 5 如本文所定义。本发明还提供了使用和制备公式I化合物的方法。
• [EN] NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO<br/>[FR] NOUVEAUX COMPOSÉS, COMPOSITION PHARMACEUTIQUE ET PROCÉDÉS CORRESPONDANTS
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2010149684A1

  公开（公告）日：2010-12-29

  New compounds are disclosed which have utility in the treatment of a variety of metabolic related conditions in a patient. The compounds of this invention have the structure (I): wherein R1, R2, R3, n, p, q, and Ar are as defined herein, including stereoisomers, solvates and pharmaceutically acceptable salts thereof. Also disclosed are pharmaceutical compositions comprising a compound of this invention, as well as methods relating to the use thereof in a patient in need thereof.

  本发明公开了具有结构(I)的新化合物，其在患者中治疗各种与代谢相关的病症具有实用性：其中R1、R2、R3、n、p、q和Ar如本文所定义，包括立体异构体、溶剂合物和药学上可接受的盐。还公开了包含本发明化合物的药物组合物，以及关于其在有需要的患者中使用的方法。
• Cation-? interaction between the trimethylammonium moiety and the aromatic ring within lndole-3-acetic acid choline ester, a model compound for molecular recognition between acetylcholine and its esterase: an X-ray study
  作者：Katsuyuki Aoki、Kazutaka Murayama、Hisao Nishiyama

  DOI：10.1039/c39950002221

  日期：——

  X-Ray analysis of indole-3-acetic acid choline ester, a model compound for molecular recognition between the neurotransmitter acetylcholine and its esterase, shows that the quaternary trimethylammonium group is folded back to make a close contact with the indole ring through the cation–π interaction; 1H NMR spectroscopy confirms this type of interaction also occurs in solution.

  对吲哚-3-乙酸胆碱酯（一种在神经递质乙酰胆碱及其酯酶之间进行分子识别的模型化合物）的X射线分析表明，季三甲基铵基团会折回并通过阳离子与吲哚环紧密接触， π相互作用；1 H NMR光谱证实了这种相互作用也发生在溶液中。