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【结 构 式】 
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【分子编号】51816 【品名】ethyl 4-(2,6-difluorophenyl)-2-ethyl-3-oxobutanoate 【CA登记号】 |
【 分 子 式 】C14H16F2O3 【 分 子 量 】270.2760464 【元素组成】C 62.22% H 5.97% F 14.06% O 17.76% |
与该中间体有关的原料药合成路线共 1 条
合成路线1
该中间体在本合成路线中的序号：(III)The condensation of 2-(2,6-difluorophenyl)acetic acid (I) with 2-ethyllmalonic acid monoethyl ester sodium salt (II) gives 4-(2,6-difluorophenyl)--2-ethyl-3-oxobutyric acid ethyl ester (III), which is cyclized with thiourea (IV) to yield 6-(2,6-difluorobenzyl)-5-ethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-4-one (V). Finally this compound is reacted with 1-ethylpropyl chloride (VI) by means of K2CO3 to afford the target pyrimidinone.
| 【1】 Artico, M.; Selected non-nucleoside reverse transcriptase inhibitors (NNRTIs): the DABOs family. Drugs Fut 2002, 27, 2, 159. |
| 中间体序号 | 中间体编号 | 品名 | CAS号 | 分子式 | 供应商 | 用于合成 |
|---|---|---|---|---|---|---|
| (I) | 51809 | 2,6-Difluorophenylacetic acid | 85068-28-6 | C8H6F2O2 | 详情 | 详情 |
| (II) | 51812 | potassium 2-(ethoxycarbonyl)butanoate | C7H11KO4 | 详情 | 详情 | |
| (III) | 51816 | ethyl 4-(2,6-difluorophenyl)-2-ethyl-3-oxobutanoate | C14H16F2O3 | 详情 | 详情 | |
| (IV) | 10180 | Thiourea | 62-56-6 | CH4N2S | 详情 | 详情 |
| (V) | 51817 | 6-(2,6-difluorobenzyl)-5-ethyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone | C13H12F2N2OS | 详情 | 详情 | |
| (VI) | 51797 | 1-methylpropyl chloride; 2-Chlorobutane; 1-Chloro-1-methylpropane; Sec-Butyl Chloride | 78-86-4 | C4H9Cl | 详情 | 详情 |
Extended Information