1,4-butanediol monobutyrate;4-hydroxybutyl butyrate -Drug Synthesis Database

【结构式】

【分子编号】69260

【品名】1,4-butanediol monobutyrate;4-hydroxybutyl butyrate

【CA登记号】　

【分子式】C₈H₁₆O₃

【分子量】160.21324

【元素组成】C 59.98% H 10.07% O 29.96%

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：(XI)

Intermediates (III), (IVa) and (IVb) can be synthesized as follows. Esterification of butyric acid (X) with 1,4-butanediol (V) in the presence of TsOH·H2O in refluxing n-octane gives 1,4-butanediol monobutyrate (XI), which is then nitrated with HNO3/H2SO4 in CH2Cl2, yielding nitrate ester (XII). Selective saponification of the carboxylate of ester of (XII) with NaOH in MeOH/H2O, followed by acidification with H2SO4, furnishes 4-hydroxybutyl nitrate (III) .

参考文献中间体

合成目标

【1】 Hack, A., Weingartner, G., Kramer, M. (NicOX SA). Process for preparing 1,4-butanediol mononitrate. WO 2009000723.

中间体序号	中间体编号	品名	CAS号	分子式	供应商	用于合成
(III)	69253	4-hydroxybutyl nitrate		C₄H₉NO₄	详情	详情
(V)	43160	1,4-butanediol;1,4-Dihydroxybutane;1,4-Butylene glycol;Tetramethylene glycol	110-63-4	C₄H₁₀O₂	详情	详情
(X)	53267	Butanoic acid; Butyric acid; N-Butanic acid; N-Butanoic acid; n-Butyric acid; N-Ethylacetic acid; N-Propanecarboxylic acid; N-Propylformic acid	107-92-6	C₄H₈O₂	详情	详情
(XI)	69260	1,4-butanediol monobutyrate;4-hydroxybutyl butyrate		C₈H₁₆O₃	详情	详情
(XII)	69261	4-(nitrooxy)butyl butyrate		C₈H₁₅NO₅	详情	详情

Extended Information