Ammonium → 6-Fluoro-3,4-dihydro-3-oxo-2-pyrazinecarbonitrile

HRID 153951Notes

Reaction equation

HRID 153951 reaction equation
[CH3:41][CH2:42][O:43][C:44](=[O:45])[CH3:46].[CH3:54][C:55]#[N:56].[Ce+3:22].[F:1][c:2]1[cH:3][n:4][c:5]([O:10][c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)[c:6]([C:8]#[N:9])[n:7]1.[N+:18]([O-:19])([O-:20])=[O:21].[N+:25]([O-:26])([O-:27])=[O:28].[N+:29]([O-:30])([O-:31])=[O:32].[N+:33]([O-:34])([O-:35])=[O:36].[N+:37]([O-:38])([O-:39])=[O:40].[NH4+:23].[NH4+:24].[Na+:52].[Na+:53].[OH2:57].[S:47]([O-:48])([O-:49])(=[O:50])=[S:51]>>[F:1][c:2]1[cH:3][nH:4][c:5](=[O:10])[c:6]([C:8]#[N:9])[n:7]1

Participants

10

Reactant 9

HCID 223Ammonium2×HCID 923Sodium ion2×HCID 943Nitrate5×HCID 962WaterHCID 1084Thiosulfate ionHCID 6342AcetonitrileHCID 8857Ethyl AcetateHCID 114853Cerium(3+)HCID 226628546-Fluoro-3-(4-hydroxyphenoxy)-2-pyrazinecarbonitrile

Product 1

HCID 226627856-Fluoro-3,4-dihydro-3-oxo-2-pyrazinecarbonitrile

Sources & evidence

ORD record
ord-d0bd819e3ee94b408b66b9d91e6c39f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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