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

HRID 2129458Notes

Reaction equation

HRID 2129458 reaction equation
[C:44]([CH2:45][C:46]([O-:47])=[O:48])(=[O:49])[O:50][CH2:51][CH3:52].[CH3:36][CH2:37][N:38]([CH2:39][CH3:40])[CH2:41][CH3:42].[CH3:56][Si:57]([C:58]#[CH:59])([CH3:60])[CH3:61].[CH3:62][C:63]#[N:64].[CH3:65][CH2:66][N:67]([CH2:68][CH3:69])[CH2:70][CH3:71].[CH3:72][CH2:73][OH:74].[Cl-:53].[Cl-:55].[Cl:30][C:31]([O:32][CH2:33][CH3:34])=[O:35].[K+:43].[Mg+2:54].[N:15]([c:16]1[cH:17][c:18]([C:22]([O:23][CH3:24])=[O:25])[cH:19][cH:20][cH:21]1)=[N+:26]=[N-:27].[Na+:29].[OH-:28].[n:1]1(-[c:6]2[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13][cH:14]2)[n:2][n:3][cH:4][cH:5]1>>[n:1]1(-[c:6]2[cH:7][c:8]([C:9](=[O:11])[CH2:45][C:44](=[O:49])[O:50][CH2:51][CH3:52])[cH:12][cH:13][cH:14]2)[n:2][n:3][cH:4][cH:5]1

Participants

14

Reactant 13

HCID 312Chloride2×HCID 702EthanolHCID 813Potassium CationHCID 888Magnesium CationHCID 923Sodium ionHCID 961HydroxideHCID 6342AcetonitrileHCID 8471Triethylamine2×HCID 10928Ethyl chloroformateHCID 66111TrimethylsilylacetyleneHCID 3595298Propanedioic acid, monoethyl esterHCID 11240787Methyl 3-azidobenzoateHCID 222248533-(1H-1,2,3-triazol-1-yl)benzoic acid

Product 1

HCID 695928683-Oxo-3-(3-[1,2,3)triazol-1-yl-phenyl)-propionic acid ethyl ester

Sources & evidence

ORD record
ord-768e286257644f10a1dcdf9314abda20
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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