Benzene → Bromobutide

Reaction equation

[Br:1][CH:2]([C:3](=[O:4])[OH:5])[C:6]([CH3:7])([CH3:8])[CH3:9].[CH3:16][C:17]([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)([CH3:24])[NH2:25].[CH:26]1([N:27]=[C:28]=[N:29][CH:30]2[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]2)[CH2:36][CH2:37][CH2:38][CH2:39][CH2:40]1.[cH:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[cH:41]1[cH:42][cH:43][n:44][cH:45][cH:46]1>>[Br:1][CH:2]([C:3](=[O:4])[NH:25][C:17]([CH3:16])([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)[CH3:24])[C:6]([CH3:7])([CH3:8])[CH3:9]

Participants

Reactant 5

HCID 241Benzene

HCID 1049Pyridine

HCID 10868Dicyclohexylcarbodiimide

HCID 68509Cumylamine

HCID 1842512-Bromo-3,3-dimethylbutanoic Acid

Product 1

HCID 53079Bromobutide

Sources & evidence

ORD record: ord-d15c087b982d49938bae71ec9e39f1e1
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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