1,2-Dichloroethane → 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

HRID 1223618Notes

Reaction equation

HRID 1223618 reaction equation
[BrH:1].[C:47](=[O:48])([O-:49])[O-:50].[CH2:32]([Cl:33])[CH2:34][Cl:35].[CH3:16][c:17]1[n:18][c:19]([C:28]([F:29])([F:30])[F:31])[cH:20][cH:21][c:22]1[CH:23]=[CH:24][C:25](=[O:26])[OH:27].[CH3:53][N:54]([c:55]1[cH:56][cH:57][n:58][cH:59][cH:60]1)[CH3:61].[Cl:2][c:3]1[c:4]2[c:9]([c:10]([Cl:15])[c:11]([OH:14])[c:12]1[OH:13])[CH2:8][NH:7][CH2:6][CH2:5]2.[ClH:36].[Cs+:51].[Cs+:52].[O:62]=[CH:63][N:64]([CH3:65])[CH3:66].[OH2:67].[OH:37][n:38]1[c:39]2[c:40]([cH:41][cH:42][cH:43][cH:44]2)[n:45][n:46]1>>[Cl:2][c:3]1[c:4]2[c:9]([c:10]([Cl:15])[c:11]([OH:14])[c:12]1[OH:13])[CH2:8][N:7]([C:25]([CH:24]=[CH:23][c:22]1[c:17]([CH3:16])[n:18][c:19]([C:28]([F:29])([F:30])[F:31])[cH:20][cH:21]1)=[O:26])[CH2:6][CH2:5]2

Participants

12

Reactant 11

HCID 111,2-DichloroethaneHCID 260Hydrogen BromideHCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 142844-(Dimethylamino)pyridineHCID 19660Carbonate IonHCID 757711-HydroxybenzotriazoleHCID 104967Cesium cation2×HCID 59526489HCID 59526489, compoundHCID 685099343-(2-Methyl-6-trifluoromethylpyridin-3-yl)acrylic acid

Product 1

HCID 685127471-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one

Sources & evidence

ORD record
ord-0c5cbb6a73fd4db999162e0b9c86d6f3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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