Acetone → Oxalic Acid

HRID 2150183Notes

Reaction equation

HRID 2150183 reaction equation
[C:35](=[O:36])([O-:37])[O-:38].[C:41]([C:42](=[O:43])[O-:44])(=[O:45])[O-:46].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:21][cH:22][c:23]([Cl:25])[cH:24]3)[NH:13][C:14](=[O:20])[CH:15]2[O:16][C:17]([CH3:18])=[O:19])[cH:7][cH:8]1.[CH3:27][N:28]([CH2:29][CH2:30][CH3:31])[CH2:32][CH2:33][Cl:34].[CH3:47][C:48](=[O:49])[CH3:50].[ClH:26].[K+:39].[K+:40]>>[C:41]([C:42](=[O:43])[OH:44])(=[O:45])[OH:46].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:21][cH:22][c:23]([Cl:25])[cH:24]3)[N:13]([CH2:33][CH2:32][N:28]([CH3:27])[CH2:29][CH2:30][CH3:31])[C:14](=[O:20])[CH:15]2[O:16][C:17]([CH3:18])=[O:19])[cH:7][cH:8]1

Participants

9

Reactant 7

HCID 180AcetoneHCID 313Hydrochloric AcidHCID 813Potassium Cation2×HCID 19660Carbonate IonHCID 71081OxalateHCID 3031209N-Methyl-N-propyl aminoethyl-2-chlorideHCID 15593462[8-chloro-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate

Product 2

HCID 971Oxalic AcidHCID 15593424[8-Chloro-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

Sources & evidence

ORD record
ord-4be13d9650bf4d589ebe1b49e5c98ab1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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