Chloride → 2-Butenedioic acid

HRID 1125948Notes

Reaction equation

HRID 1125948 reaction equation
[C:35]([CH:36]=[CH:37][C:38](=[O:39])[O-:40])(=[O:41])[O-:42].[Cl-:52].[Cl:26][CH2:27][CH2:28][N:29]1[CH2:30][CH2:31][CH2:32][CH2:33][CH2:34]1.[ClH:25].[K+:24].[Na+:51].[O:53]1[CH2:54][CH2:55][CH2:56][CH2:57]1.[OH-:23].[OH:43][C:44]([CH:45]=[CH:46][C:47](=[O:48])[OH:49])=[O:50].[c:1]1([C:7]2=[N:8][CH2:9][C:10](=[S:22])[NH:11][c:12]3[c:13]2[cH:14][c:15]([C:18]([F:19])([F:20])[F:21])[cH:16][cH:17]3)[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[C:35]([CH:36]=[CH:37][C:38](=[O:39])[OH:40])(=[O:41])[OH:42].[c:1]1([C:7]2=[N:8][CH2:9][C:10]([S:22][CH2:27][CH2:28][N:29]3[CH2:30][CH2:31][CH2:32][CH2:33][CH2:34]3)=[N:11][c:12]3[c:13]2[cH:14][c:15]([C:18]([F:19])([F:20])[F:21])[cH:16][cH:17]3)[cH:2][cH:3][cH:4][cH:5][cH:6]1

Participants

12

Reactant 10

HCID 312ChlorideHCID 313Hydrochloric AcidHCID 7232-Butenedioic acidHCID 813Potassium CationHCID 923Sodium ionHCID 961HydroxideHCID 8028TetrahydrofuranHCID 748271-(2-Chloroethyl)piperidineHCID 164547ButenedioateHCID 12947027HCID 12947027, compound

Product 2

HCID 7232-Butenedioic acidHCID 12947070HCID 12947070, compound

Sources & evidence

ORD record
ord-caae65ab78484a5cac8c8b5192c71368
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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