CAS 106-96-7

2-Propynyl bromide3-bromoprop-1-yne

登记编号：(II)101438-54-a、PRAL-002、SHP-627-002

应用背景（按来源药适应症）

乳腺癌Paclitaxel/Encequidar mesylate腺癌Paclitaxel/Encequidar mesylate血管肉瘤Paclitaxel/Encequidar mesylate实体瘤Paclitaxel/Encequidar mesylate外周T细胞淋巴瘤普拉曲沙T-细胞淋巴瘤普拉曲沙实体瘤普拉曲沙血液肿瘤普拉曲沙B-细胞淋巴瘤普拉曲沙皮肤T细胞淋巴瘤普拉曲沙胰腺癌紫杉醇非小细胞肺癌紫杉醇霍奇金病紫杉醇精原细胞瘤紫杉醇卵巢癌紫杉醇乳腺癌紫杉醇

来源药（使用该中间体的合成路线）

品种	梯队	到期年
Paclitaxel/Encequidar mesylate	Tier C · 观察 / 贸易	-
普拉曲沙Pralatrexate	Tier C · 观察 / 贸易	-
紫杉醇Paclitaxel	Tier B · 提前布局	-
Asengeprast	Tier C · 观察 / 贸易	-

合成路线中的位置（上下游链）

按路线登记顺序排列，左→右为合成方向；高亮为当前 CAS，其余可点击跳转对应档案。

Paclitaxel/Encequidar mesylate优化路线步数：12总收率：/

2-Methylpropionic acid ethyl ester→2-Propynyl bromide→Ethyl 2,2-dimethylpent-4-ynoate→2,2-Dimethylpent-4-ynoic acid→1-Chloro-3-methyl-2-butene→2,2-Dimethylpent-3-ynoic acid→N-Methoxy-N-methylamine hydrochloride→N-Methoxy-N,2,2-trimethylpent-3-ynamide→chloro(3-methylbut-2-en-1-yl)magnesium→2,6,6-Trimethylnon-2-en-7-yn-5-one→Cyanotrimethylsilane→5-Methyl-2-(2-methylpent-3-yn-2-yl)-2-[(trimethylsilyl)oxy]hex-4-enenitrile→5-Methyl-2-(2-methylpent-3-yn-2-yl)-2-[(trimethylsilyl)oxy]hex-4-enal→(2E)-1-[1,1,1,3,3,3-Hexamethyl-2-(trimethylsilyl)trisilan-2-yl]-2-[(2S)-2-methyl-2-[3-(trityloxy)propyl]cyclohexylidene]hydrazine→(3aS,7Z,9aS,13bS)-6,9a,14,14-Tetramethyl-9,9a,10,11,12,13b-hexahydro-4H-3a,7-methanobenzo[3,4]cyclodeca[1,2-d][1,3]dioxol-2-one→(1S,2S)-5-Methyl-2-(2-methylpent-3-yn-2-yl)-1-[(6S)-6-methyl-6-[3-(trityloxy)propyl]cyclohex-1-en-1-yl]hex-4-ene-1,2-diol→(4S,5S)-4-(3-Methylbut-2-en-1-yl)-4-(2-methylpent-3-yn-2-yl)-5-[(6S)-6-methyl-6-[3-(trityloxy)propyl]cyclohex-1-en-1-yl]-1,3-dioxolan-2-one→(4S,5S)-5-[(6S)-6-(3-Hydroxypropyl)-6-methylcyclohex-1-en-1-yl]-4-(3-methylbut-2-en-1-yl)-4-(2-methylpent-3-yn-2-yl)-1,3-dioxolan-2-one→(4S)-5-[(6S)-6-Allyl-6-methylcyclohex-1-en-1-yl]-4-(3-methylbut-2-en-1-yl)-4-(2-methylpent-3-yn-2-yl)-1,3-dioxolan-2-one

普拉曲沙原研路线步数：6总收率：45 mg

methyl 4-(2-methoxy-2-oxoethyl)benzoate→3-bromoprop-1-yne→methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate→6-(bromomethyl)pteridine-2,4-diamine→methyl 4-(2-((2,4-diaminopteridin-6-yl)methyl)-1-methoxy-1-oxopent-4-yn-2-yl)benzoate→4-(2-carboxy-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoic acid→4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoic acid→(S)-diethyl 2-aminopentanedioate hydrochloride→diethyl (4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoyl)-L-glutamate

普拉曲沙优化路线步数：6总收率：39 g

methyl 4-(2-methoxy-2-oxoethyl)benzoate→3-bromoprop-1-yne→methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate→6-(bromomethyl)pteridine-2,4-diamine→diethyl (4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoyl)-L-glutamate→methyl 4-(2-((2,4-diaminopteridin-6-yl)methyl)-1-methoxy-1-oxopent-4-yn-2-yl)benzoate hydrobromide→4-(2-carboxy-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoic acid→sodium 4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoate→(S)-diethyl 2-aminopentanedioate

紫杉醇优化路线步数：12总收率：/

Asengeprast优化路线步数：3总收率：222 g

(E)-2-(3-(3-methoxy-4-(prop-2-yn-1-yloxy)phenyl)acrylamido)benzoic acid→4-hydroxy-3-methoxybenzaldehyde→3-bromoprop-1-yne→3-methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde→2-(2-carboxyacetamido)benzoic acid→2-aminobenzoic acid→2,2-dimethyl-1,3-dioxane-4,6-dione

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