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【结 构 式】 
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【分子编号】51783 【品名】methyl (Z)-4-(3,5-dimethylphenyl)-3-hydroxy-2-butenoate 【CA登记号】 |
【 分 子 式 】C13H16O3 【 分 子 量 】220.26824 【元素组成】C 70.89% H 7.32% O 21.79% |
合成路线1
该中间体在本合成路线中的序号：(I)Condensation of 4-(3,5-dimethylphenyl)-3-oxobutanoic acid methyl ester (I) with O-methyl isourea (II) led to the formation of 6-(3,5-dimethylbenzyl)-3,4-dihydro-2-methoxy-4-oxopyrimidine (III). Subsequent displacement of the methoxy group linked at C-2 of the pyrimidine ring by treatment with cyclohexoxy potassium salt furnished 2-cyclohexoxy-6-(3,5-dimethylphenyl)-3,4-dihydro-4-oxopyrimidine
| 【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) | 51783 | methyl (Z)-4-(3,5-dimethylphenyl)-3-hydroxy-2-butenoate | C13H16O3 | 详情 | 详情 | |
| (II) | 26657 | O-methyl isourea; [Amino(imino)methoxy]methane | 52328-05-9 | C2H6N2O | 详情 | 详情 |
| (III) | 51784 | 6-(3,5-dimethylbenzyl)-2-methoxy-4(3H)-pyrimidinone | C14H16N2O2 | 详情 | 详情 | |
| (IV) | 51780 | sodium cyclohexanolate | C6H11NaO | 详情 | 详情 |
合成路线2
该中间体在本合成路线中的序号：(I)Condensation of 4-(3,5-dimethylphenyl)-3-oxobutanoic acid methyl ester (I) with O-methyl isourea (II) led to the formation of 6-(3,5-dimethylbenzyl)-3,4-dihydro-2-methoxy-4-oxopyrimidine (III). Subsequent displacement of the methoxy group linked at C-2 of the pyrimidine ring by treatment with sec-butoxy potassium salt furnished 2-sec-butoxy-6-(3,5-dimethylphenyl)-3,4-dihydro-4-oxopyrimidine
| 【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) | 51783 | methyl (Z)-4-(3,5-dimethylphenyl)-3-hydroxy-2-butenoate | C13H16O3 | 详情 | 详情 | |
| (II) | 26657 | O-methyl isourea; [Amino(imino)methoxy]methane | 52328-05-9 | C2H6N2O | 详情 | 详情 |
| (III) | 51784 | 6-(3,5-dimethylbenzyl)-2-methoxy-4(3H)-pyrimidinone | C14H16N2O2 | 详情 | 详情 | |
| (IV) | 51779 | sodium 2-butanolate | C4H9NaO | 详情 | 详情 |