Chloride → 3-Oxo-3-(3-[1,2,4]triazol-4-yl-phenyl)-propionic acid ethyl ester

HRID 1233854Notes

Reaction equation

HRID 1233854 reaction equation
[C:29]([CH2:30][C:31]([O-:32])=[O:33])(=[O:34])[O:35][CH2:36][CH3:37].[CH3:21][CH2:22][N:23]([CH2:24][CH3:25])[CH2:26][CH3:27].[CH3:41][C:42]#[N:43].[CH3:44][CH2:45][N:46]([CH2:47][CH3:48])[CH2:49][CH3:50].[Cl-:38].[Cl-:40].[Cl:15][C:16]([O:17][CH2:18][CH3:19])=[O:20].[K+:28].[Mg+2:39].[n:1]1[n:2][cH:3][n:4](-[c:6]2[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13][cH:14]2)[cH:5]1>>[n:1]1[n:2][cH:3][n:4](-[c:6]2[cH:7][c:8]([C:9](=[O:11])[CH2:30][C:29](=[O:34])[O:35][CH2:36][CH3:37])[cH:12][cH:13][cH:14]2)[cH:5]1

Participants

9

Reactant 8

HCID 312Chloride2×HCID 813Potassium CationHCID 888Magnesium CationHCID 6342AcetonitrileHCID 8471Triethylamine2×HCID 10928Ethyl chloroformateHCID 3595298Propanedioic acid, monoethyl esterHCID 64846843-(4H-1,2,4-triazol-4-yl)benzoic acid

Product 1

HCID 695928753-Oxo-3-(3-[1,2,4]triazol-4-yl-phenyl)-propionic acid ethyl ester

Sources & evidence

ORD record
ord-fd1e10e2f2ca40c0b0502cdb5d85e8a7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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