2,2,4-trimethylhexan-3-one | 40239-61-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2,4-trimethylhexan-3-one
• 英文别名: 2,2,4-Trimethyl-hexan-3-on；sek.-Butyl-tert.-butyl-keton；ω-Methyl-ω-aethyl-pinakolin；2,2,4-Trimethyl-3-hexanone
• CAS: 40239-61-0
• 化学式: C₉H₁₈O
• 分子量: 142.241
• InChiKey: BUOFKUBCLQLWBP-UHFFFAOYSA-N

物化性质

• 沸点：
  155-156 °C
• 密度：
  0.814±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,2,4-trimethylhexan-3-one 在 水 、 溴 、 potassium carbonate 、 calcium carbonate 作用下， 生成 4-hydroxy-2,2,4-trimethyl-hexan-3-one
  参考文献：
  名称：

  Chaletzki, Zhurnal Obshchei Khimii, 1938, vol. 8, p. 172,230

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲基丁酸 在 氯化亚砜 、 copper(l) chloride 作用下， 以 乙醚 为溶剂， 生成 2,2,4-trimethylhexan-3-one
  参考文献：
  名称：

  Lion, Claude; Dubois, Jacques-Emile; Lebbar, Khadija, Bulletin des Societes Chimiques Belges, 1986, vol. 95, # 2, p. 119 - 126

  摘要：

  DOI：

文献信息

• Formation d'enolates cetoniques par action d'organomagnesiens mixtes dans l'hexamethylphosphorotriamide sur des esters.
  作者：F. Huet、G. Emptoz、A. Jubier

  DOI：10.1016/s0040-4020(01)93321-6

  日期：1973.1

  with aliphatic esters to form predominantly the less substituted ketonic enolates. The direction of these enolizations is more selective than that of intermediate ketones. Aliphatic esters are only slightly or not at all enolized under these conditions. Hydrolysis, deuterolysis and alkylation of the ketonic enolates give the corresponding ketones. Benzoic acid derivatives and α-β unsaturated aliphatic

  HMPA中的烷基卤化镁与脂族酯反应，主要形成取代度较低的酮烯醇酸酯。这些烯醇化的方向比中间酮的方向更具选择性。在这些条件下，脂族酯仅被略微或完全不被烯醇化。酮烯醇酸酯的水解，氘化和烷基化得到相应的酮。苯甲酸衍生物和α-β不饱和脂族和芳族酯只会产生低产率的酮烯醇酸酯。这些烷基卤化镁对中间酮的低烯醇化可以解释这个结果。
• FATTY ACID ACETYLATED SALICYLATES AND THEIR USES
  申请人：Milne Jill C.

  公开号：US20100041748A1

  公开（公告）日：2010-02-18

  The invention relates to Fatty Acid Acetylated Salicylate Derivatives; compositions comprising an effective amount of a Fatty Acid Acetylated Salicylate Derivative; and methods for treating or preventing an inflammatory disorder comprising the administration of an effective amount of a Fatty Acid Acetylated Salicylate Derivative.

  本发明涉及脂肪酸乙酰水杨酸衍生物；包含有效量的脂肪酸乙酰水杨酸衍生物的组合物；以及用于治疗或预防炎症性疾病的方法，包括给药有效量的脂肪酸乙酰水杨酸衍生物。
• A comparison of effects measured with isotonic and isometric recording: II. Concentration-effect curves for physiological antagonists
  作者：R B Barlow、Susan M Bond、Claire Grant、D S McQueen、Zeenat Yaqoob

  DOI：10.1038/sj.bjp.0704169

  日期：2001.8

  If one drug, B, antagonizes another, A, by producing the opposite physiological effect, the antagonist concentration‐effect curves should be affected by the recording system, which limits the range of agonist responses. With pieces of isolated guinea‐pig ileum taken from adjacent parts of the same animal, one recorded isotonically, the other isometrically with the same load, the isotonic IC50 values for (−)isoprenaline opposing carbachol or histamine were lower than the isometric values (P<0.01) but there was a significant correlation between them (P<0.01): the isotonic curves were steeper (P<0.01) and there were wider shifts in IC50 before increasing the agonist reduced the maximum relaxation. In similar experiments with pieces of rat uterus in oestrus from the same animal, the concentration‐effect curves for carbachol opposed by increasing concentrations of (−)isoprenaline or (−)adrenaline had slightly lower EC50 values with isometric recording but there was a significant correlation (P<0.01) with isotonic values. The antagonist effect (ratio of the EC50 relative to that for the control) was higher with isotonic recording (P<0.01 for (−)isoprenaline, P<0.025 for (−)adrenaline) and all (27) curves were steeper than the corresponding isometric curve (P<0.001). The influence of the method of recording on the results is expected from the narrower operational window and smaller upper limit to relaxation with isotonic recording. A way of obtaining measurements of IC50 against a standard agonist effect is suggested in an Appendix. British Journal of Pharmacology (2001) 133, 1087–1095; doi:10.1038/sj.bjp.0704169

  以下是将上述文本翻译成中文的内容： --- **有序列表**： 1. 若一种药物B通过产生与另一种药物A相反的生理效应来拮抗A，则拮抗剂的浓度-效应曲线应受到记录系统的影响，这限制了激动剂反应的范围。 2. 从同一动物身上取下的相邻部位的离体豚鼠回肠片段，一个记录为等张性，另一个以相同负荷记录为等长性，（-）异丙肾上腺素对卡巴胆碱或组胺的拮抗作用的等张性IC50值低于等长性值（P < 0.01），但两者之间存在显著相关性（P < 0.01）：等张性曲线更陡峭（P < 0.01），且在增加激动剂浓度引起最大松弛度降低之前，IC50值的变动范围更大。 3. 在同一动物的发情期大鼠子宫片段的类似实验中，卡巴胆碱在增加（-）异丙肾上腺素或（-）肾上腺素浓度下的浓度-效应曲线在等长记录下的EC50值略低，但与等张性值存在显著相关性（P < 0.01）。拮抗效应（EC50与对照组的比率）在等张性记录中更高（对于（-）异丙肾上腺素，P < 0.01；对于（-）肾上腺素，P < 0.025），且所有（27条）曲线都比相应的等长性曲线陡峭（P < 0.001）。 4. 等张性记录因操作窗口较窄和松弛度上限较小，预计记录方法对结果的影响。 5. 在一个附录中，提出了测量对抗标准激动剂效应的IC50的一种方法。 --- **出处**： 《British Journal of Pharmacology》（2001）卷133，第1087-1095页； DOI:10.1038/sj.bjp.0704169。
• CONSTRUCTION AND SCREENING OF SOLUTION-PHASE DERIVED LIBRARY OF FENBUFEN AND ETHACRYNIC ACID
  申请人：Yu Chung-Shan

  公开号：US20110306668A1

  公开（公告）日：2011-12-15

  A process for synthesizing and screening solution phase derived libraries of fenbufen and ethacrynic acid is provided in the present invention. Compounds in the present invention having cytotoxicities are useful for a variety of therapeutic applications.

  本发明提供了一种合成和筛选溶液相衍生的芬布芬和依他克酸库的过程。本发明中具有细胞毒性的化合物对多种治疗应用是有用的。
• Crystalline forms of almotriptan and processes for their preparation
  申请人：Sridharan Ramasubramanian

  公开号：US20070112055A1

  公开（公告）日：2007-05-17

  Crystalline forms of almotriptan and almotriptan malate are disclosed. Processes for their preparation and pharmaceutical compositions containing the same are also disclosed. The amorphous form of almotriptan malate, processes for its preparation and a pharmaceutical composition containing the same are also disclosed

  揭示了almotriptan和almotriptan malate的结晶形式。还揭示了它们的制备过程和含有它们的药物组合物。此外，还揭示了almotriptan malate的非晶形式，其制备过程以及含有它的药物组合物。