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Hydrochloric Acid → 5-Phenyl-isoxazole-3-carboxylic acid {2-[4-(2-bromo-5-methoxy-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide

HRID 177963
Notes
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Reaction equation

HRID 177963 reaction equation
[CH3:34][CH2:35][N:36]=[C:37]=[N:38][CH2:39][CH2:40][CH2:41][N:42]([CH3:43])[CH3:44].[CH:11]([N:12]([CH2:13][CH3:14])[CH:15]([CH3:16])[CH3:17])([CH3:18])[CH3:19].[ClH:45].[ClH:46].[NH2:47][CH2:48][C:49](=[O:50])[N:51]1[CH2:52][CH2:53][N:54]([C:57]([c:58]2[c:59]([Br:66])[cH:60][cH:61][c:62]([O:64][CH3:65])[cH:63]2)=[O:67])[CH2:55][CH2:56]1.[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[OH2:73].[OH:1][n:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7][cH:8]2)[n:9][n:10]1.[c:20]1(-[c:26]2[cH:27][c:28]([C:31](=[O:32])[OH:33])[n:29][o:30]2)[cH:21][cH:22][cH:23][cH:24][cH:25]1>>[c:20]1(-[c:26]2[cH:27][c:28]([C:31](=[O:33])[NH:47][CH2:48][C:49](=[O:50])[N:51]3[CH2:52][CH2:53][N:54]([C:57]([c:58]4[c:59]([Br:66])[cH:60][cH:61][c:62]([O:64][CH3:65])[cH:63]4)=[O:67])[CH2:55][CH2:56]3)[n:29][o:30]2)[cH:21][cH:22][cH:23][cH:24][cH:25]1
ParticipantsSources & evidenceReaction notes

Participants

9

Reactant 8

HCID 313Hydrochloric Acid2×HCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 1519165-Phenyl-3-isoxazolecarboxylic acid
HCID 595596142-Amino-1-[4-(2-bromo-5-methoxy-benzoyl)-piperazin-1-yl]-ethanone

Product 1

HCID 251657205-Phenyl-isoxazole-3-carboxylic acid {2-[4-(2-bromo-5-methoxy-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide

Sources & evidence

ORD record
ord-04ba5e93030a42db8680e63eb5e7c558
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI
10.1039/C8SC04228D

Reaction notes

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On this pageParticipantsSources & evidenceReaction notes