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【结 构 式】

【分子编号】62343

【品名】4-fluoro-3-(trifluoromethyl)benzoic acid

【CA登记号】

【 分 子 式 】C8H4F4O2

【 分 子 量 】208.1121728

【元素组成】C 46.17% H 1.94% F 36.52% O 15.38%

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:(I)

4-Fluoro-3-trifluoromethylbenzoic acid (I) is esterified employing MeOH and SOCl2 to afford the methyl ester (II). Displacement of the 4-fluoride of (II) with N-benzylpiperazine (III) in hot DMSO yields the piperazinyl benzoate (IV). The N-benzyl group of (IV) is then removed by hydrogenolysis over Pd/C to yield the deprotected piperazine (V), which is further coupled with 2-pyrrolecarboxylic acid (VI) by means of CDI producing amide (VII). Finally, displacement of the methyl ester of (VII) with guanidine (VIII) gives rise to the target acyl guanidine, which is converted to the corresponding mesylate salt

1 Roos, O.; Eickmeier, C.; Blech, S.-M.; Búrger, E. (Boehringer Ingelheim Pharma GmbH & Co. KG); Benzoylguanidine derivs. with advantageous properties, method for producing them and their use in the production of medicaments. DE 19843489; JP 2002538077; US 6323207; WO 0017176 .
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) 62343 4-fluoro-3-(trifluoromethyl)benzoic acid C8H4F4O2 详情 详情
(II) 62344 methyl 4-fluoro-3-(trifluoromethyl)benzoate C9H6F4O2 详情 详情
(III) 28542 N-Benzylpiperazine; 1-Benzylpiperazine 2759-28-6 C11H16N2 详情 详情
(IV) 62345 methyl 4-(4-benzyl-1-piperazinyl)-3-(trifluoromethyl)benzoate C20H21F3N2O2 详情 详情
(V) 62346 methyl 4-(1-piperazinyl)-3-(trifluoromethyl)benzoate C13H15F3N2O2 详情 详情
(VI) 31796 Pyrrole-2-carboxylic acid; 1H-pyrrole-2-carboxylic acid 634-97-9 C5H5NO2 详情 详情
(VII) 62347 methyl 4-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]-3-(trifluoromethyl)benzoate C18H18F3N3O3 详情 详情
(VIII) 14790 Guanidine 113-00-8 CH5N3 详情 详情
Extended Information