methyl 3-(4-nitrophenyl)butanoate -Drug Synthesis Database

【结构式】

【分子编号】65109

【品名】methyl 3-(4-nitrophenyl)butanoate

【CA登记号】

【分子式】C₁₁H₁₃NO₄

【分子量】223.22856

【元素组成】C 59.19% H 5.87% N 6.27% O 28.67%

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)

Reduction of methyl 3-(4-nitrophenyl)butyrate (I) with H2 in the presence of Pd/C produces aniline (II). This is then coupled with [N'-(2-methylphenyl)ureido]phenylacetic acid (III) by means of HATU, yielding amide (IV). Finally, ester group hydrolysis in (IV) with LiOH gives rise to the title carboxylic acid.

参考文献中间体

合成目标

【1】 Singh, J.; van Vlijmen, H.; Liao, Y.; Lee, W.-C.; Cornebise, M.; Harris, M.; Shu, I.-h.; Gill, A.; Cuervo, J.H.; Abraham, W.M.; Adams, S.P.; Identification of potent and novel alpha4beta1 antagonists using in silico screening. J Med Chem 2002, 45, 14, 2988.

中间体序号	中间体编号	品名	分子式	供应商	用于合成
(I)	65109	methyl 3-(4-nitrophenyl)butanoate	C₁₁H₁₃NO₄	详情	详情
(II)	65110	methyl 3-(4-aminophenyl)butanoate	C₁₁H₁₅NO₂	详情	详情
(III)	27107	2-[4-[(2-toluidinocarbonyl)amino]phenyl]acetic acid	C₁₆H₁₆N₂O₃	详情	详情
(IV)	65111	methyl 3-{4-[(2-{4-[(2-toluidinocarbonyl)amino]phenyl}acetyl)amino]phenyl}butanoate	C₂₇H₂₉N₃O₄	详情	详情

Extended Information