2-chloro-1-(3,4,5-trimethoxy-phenyl)-ethanone | 105905-64-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-chloro-1-(3,4,5-trimethoxy-phenyl)-ethanone
• 英文别名: 2-Chlor-1-(3,4,5-trimethoxy-phenyl)-aethanon；3,4,5-trimethoxyphenyl α-chloromethyl ketone；3,4,5-trimethoxy-phenacyl chloride；2-chloro-1-(3,4,5-trimethoxyphenyl)ethanone
• CAS: 105905-64-4
• 化学式: C₁₁H₁₃ClO₄
• 分子量: 244.675
• InChiKey: SXHRNFYXRQNMLD-UHFFFAOYSA-N

物化性质

• 熔点：
  86-87 °C
• 沸点：
  346.4±37.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-chloro-1-(3,4,5-trimethoxy-phenyl)-ethanone 在 乙醇 作用下， 生成 2-(4-dimethylamino-phenylimino)-3-oxo-3-(3,4,5-trimethoxy-phenyl)-propionitrile
  参考文献：
  名称：

  �ber die roten Anile. 1. Mitt.

  摘要：

  DOI：

  10.1007/bf00925232
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 、 乙醚 作用下， 生成 2-chloro-1-(3,4,5-trimethoxy-phenyl)-ethanone
  参考文献：
  名称：

  129. 1-苯基萘的合成

  摘要：

  DOI：

  10.1039/jr9360000587

文献信息

• Substituted pyrrolidin-3-yl-alkyl-piperidines
  申请人：Merrell Pharmaceuticals Inc.

  公开号：US05635510A1

  公开（公告）日：1997-06-03

  The present invention relates to substituted pyrrolidinyl-3-yl-alkyl-piperidines, their stereoisomers, and pharmaceutically acceptable salts thereof and processes for preparation of the same. The compounds of the present invention are useful in their pharmacological activities such as tachykinin antagonism, especially substance P and neurokinin A antagonism, and the like. Compounds having the property of tachykinin antagonism are indicated for conditions associated with neurogenic inflammation and other diseases described herein.

  本发明涉及取代吡咯啉基-3-基-烷基-哌啶、其立体异构体和药学上可接受的盐以及其制备方法。本发明的化合物在药理活性方面具有用途，如快速激肽拮抗作用，特别是物质P和神经激肽A的拮抗作用等。具有快速激肽拮抗性质的化合物适用于与神经源性炎症和本文所述的其他疾病相关的情况。
• An Old Story in the Parallel Synthesis World: An Approach to Hydantoin Libraries
  作者：Andrey V. Bogolubsky、Yurii S. Moroz、Olena Savych、Sergey Pipko、Angelika Konovets、Maxim O. Platonov、Oleksandr V. Vasylchenko、Vasyl V. Hurmach、Oleksandr O. Grygorenko

  DOI：10.1021/acscombsci.7b00163

  日期：2018.1.8

  An approach to the parallel synthesis of hydantoin libraries by reaction of in situ generated 2,2,2-trifluoroethylcarbamates and α-amino esters was developed. To demonstrate utility of the method, a library of 1158 hydantoins designed according to the lead-likeness criteria (MW 200–350, cLogP 1–3) was prepared. The success rate of the method was analyzed as a function of physicochemical parameters

  开发了一种通过原位生成的2,2,2-三氟乙基氨基甲酸酯与α-氨基酯反应平行合成乙内酰脲文库的方法。为了证明该方法的实用性，准备了根据铅样标准（MW 200–350，cLogP 1-3）设计的1158个乙内酰脲文库。分析了该方法的成功率与产品理化参数的关系，发现该方法可以被认为是用于铅导向合成的工具。通过合理设计，使用开发的方法进行平行合成，计算机模拟和体外筛选相结合的方法，发现了一种含乙内酰脲的超微摩尔主要分子，可作为Aurora激酶A抑制剂。
• Method of manufacturing optically active (-)-2-halo-1-(substituted
  申请人：Kanegafuchi Kagaku Kogyo Kabushiki Kaisha

  公开号：US05266485A1

  公开（公告）日：1993-11-30

  A method is proposed for manufacturing (-)-2-bromo-1-(3'-chlorophenyl) ethanol by bringing a 2-bromo-1-(3'-chlorophenyl) ethanone into contact with a microorganism belonging to 9 genuses including Ashbya genus and Brettanomycess genus to thereby reduce it asymmetrically into (-)-2-bromo-1-(3'-chlorophenyl) ethanol, and for manufacturing (-)-substituted styrene oxide by cyclizing the obtained alcohol under alkaline conditions. The (-)-substituted styrene oxide can be manufactured efficiently.

  提出了一种制造(-)-2-溴-1-(3'-氯苯基)乙醇的方法，将2-溴-1-(3'-氯苯基)乙酮与属于9个属的微生物（包括Ashbya属和Brettanomycess属）接触，使其不对称还原为(-)-2-溴-1-(3'-氯苯基)乙醇，并在碱性条件下环化所得的醇制造(-)-取代苯乙烯环氧化物。(-)-取代苯乙烯环氧化物可以高效地制造。
• 2-Oxoethyl derivatives as immunosuppressants
  申请人：Bayer Corporation

  公开号：EP0564924A2

  公开（公告）日：1993-10-13

  A class of compounds which suppress human T-lymphocyte proliferation is disclosed. The active compounds essentially contain at least the following structure:

  本研究公开了一类可抑制人类 T 淋巴细胞增殖的化合物。这些活性化合物基本上至少包含以下结构：
• New anticancer agents: synthesis of 1,2-dihydropyrido[3,4-b]pyrazines (1-deaza-7,8-dihydropteridines)
  作者：Carroll Temple、Glynn P. Wheeler、Robert D. Elliott、Jerry D. Rose、Conrad L. Kussner、Robert N. Comber、John A. Montgomery

  DOI：10.1021/jm00351a008

  日期：1982.9

  Reaction of alpha-aminoacetophenone oximes (2) with ethyl 6-amino-4-chloro-5-nitropyridine-2-carbamate (1) gave ethyl 6-amino-5-nitro-4-[(2-oxo-2-phenylethyl)amino]pyridine-2-carbamate oximes (3), which were hydrolyzed under acidic conditions to give the corresponding ketones (4). Related pyridines substituted with a keto side chain were prepared from 1 and 1,3-diaminopropanone oximes and by oxidation of the side-chain hydroxy group of ethyl 6-amino-4- [[3-(N-methyl-N-phenylamino)-2-hydroxypropyl]amino]-5-nitropyridine-7- carbamates (6). Catalytic hydrogenation of the nitro group of 4 over Raney nickel in a large volume of ethanol gave the 1-deaza-7,8-dihydropteridines (7). Several of the oximes 3 were successfully hydrogenated to give 7 directly. The resulting 1-deaza-7,8-dihydropteridines showed potent cytotoxicity against cultured L1210 cells and significant anticancer activity against lymphocytic leukemia P-388 in mice. These biological activities are attributed to the accumulation of cells at mitosis.