1-(tert-butyl)-4-(isocyanatomethyl)benzene; 4-(tert-butyl)benzyl isocyanate -Drug Synthesis Database

【结构式】

【分子编号】47900

【品名】1-(tert-butyl)-4-(isocyanatomethyl)benzene; 4-(tert-butyl)benzyl isocyanate

【CA登记号】

【分子式】C₁₂H₁₅NO

【分子量】189.25724

【元素组成】C 76.16% H 7.99% N 7.4% O 8.45%

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：(II)

Isocyanate (II) was prepared by treatment of 4-tert-butylbenzylamine (I) with phosgene in refluxing toluene. Subsequent coupling of isocyanate (II) with 4-(2-phthalimidoethoxy)-3-methoxybenzylamine (III) furnished urea (IV). The phthaloyl protecting group was then removed by hydrazinolysis. The resulting amine was finally converted to the corresponding hydrochloride salt.

参考文献中间体

合成目标

【1】 Campbell, E.A.; Walpole, C.S.J. (Novartis AG; Novartis Deutschland GmbH); Urea derivs. and their use as analgesics and antiinflammatory agents. WO 9711052 .

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)	47899	4-(tert-butyl)benzylamine; [4-(tert-butyl)phenyl]methanamine	39895-55-1	C₁₁H₁₇N	详情	详情
(II)	47900	1-(tert-butyl)-4-(isocyanatomethyl)benzene; 4-(tert-butyl)benzyl isocyanate		C₁₂H₁₅NO	详情	详情
(III)	47901	2-[2-[4-(aminomethyl)-2-methoxyphenoxy]ethyl]-1H-isoindole-1,3(2H)-dione		C₁₈H₁₈N₂O₄	详情	详情
(IV)	47902	N-[4-(tert-butyl)benzyl]-N'-[4-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]-3-methoxybenzyl]urea		C₃₀H₃₃N₃O₅	详情	详情

Extended Information