Acetone → methyl 3-[3-fluoro-4(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)phenyl]-2-bromopropionate

HRID 2328090Notes

Reaction equation

HRID 2328090 reaction equation
[Br-:29].[C:23]([CH:24]=[CH2:25])(=[O:26])[O:27][CH3:28].[CH3:31][C:32](=[O:33])[CH3:34].[N:19]([O-:20])=[O:21].[NH2:1][c:2]1[cH:3][c:4]([F:18])[c:5](-[n:8]2[n:9][c:10]([CH3:17])[n:11]([CH:14]([F:15])[F:16])[c:12]2=[O:13])[cH:6][cH:7]1.[Na+:22].[OH2:30]>>[c:2]1([CH2:25][CH:24]([C:23](=[O:26])[O:27][CH3:28])[Br:29])[cH:3][c:4]([F:18])[c:5](-[n:8]2[n:9][c:10]([CH3:17])[n:11]([CH:14]([F:15])[F:16])[c:12]2=[O:13])[cH:6][cH:7]1

Participants

8

Reactant 7

HCID 180AcetoneHCID 259Bromide ionHCID 923Sodium ionHCID 946NitriteHCID 962WaterHCID 7294Methyl AcrylateHCID 148197251-(2-Fluoro-4-aminophenyl)-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one

Product 1

HCID 14819726methyl 3-[3-fluoro-4(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)phenyl]-2-bromopropionate

Sources & evidence

ORD record
ord-0d1cb1ded0f44dc99c7218104ee70726
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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