Hydrogen Bromide → (6-Hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-yl]-methanone

HRID 2157080Notes

Reaction equation

HRID 2157080 reaction equation
[BrH:42].[CH2:74]([Cl:75])[Cl:76].[CH3:1][c:2]1[n:3][c:4](-[c:10]2[cH:11][cH:12][c:13]([C:16]([F:17])([F:18])[F:19])[cH:14][cH:15]2)[s:5][c:6]1[C:7](=[O:8])[OH:9].[CH3:31][N:32]([CH3:33])[CH2:34][CH2:35][CH2:36][N:37]=[C:38]=[N:39][CH2:40][CH3:41].[CH3:67][CH2:68][N:69]([CH2:70][CH3:71])[CH2:72][CH3:73].[ClH:30].[OH:20][n:21]1[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[n:28][n:29]1.[OH:43][c:44]1[cH:45][c:46]2[c:51]([cH:52][cH:53]1)[CH2:50][NH:49][CH2:48][CH2:47]2.[OH:54][C:55]([CH2:56][C:57]([C:58](=[O:59])[OH:60])([CH2:61][C:62](=[O:63])[OH:64])[OH:65])=[O:66]>>[CH3:1][c:2]1[n:3][c:4](-[c:10]2[cH:11][cH:12][c:13]([C:16]([F:17])([F:18])[F:19])[cH:14][cH:15]2)[s:5][c:6]1[C:7](=[O:9])[N:49]1[CH2:48][CH2:47][c:46]2[cH:45][c:44]([OH:43])[cH:53][cH:52][c:51]2[CH2:50]1

Participants

10

Reactant 9

HCID 260Hydrogen BromideHCID 311Citric AcidHCID 313Hydrochloric AcidHCID 6344DichloromethaneHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 266981,2,3,4-Tetrahydroisoquinolin-6-olHCID 757711-HydroxybenzotriazoleHCID 27756634-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid

Product 1

HCID 22256691(6-Hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-yl]-methanone

Sources & evidence

ORD record
ord-47e76b4886044fd8bdbfa532fd68dada
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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