Acetone → Hydrochloric Acid

HRID 1235581Notes

Reaction equation

HRID 1235581 reaction equation
[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:18][cH:19][cH:20][cH:21]3)[NH:13][C:14](=[O:17])[CH:15]2[OH:16])[cH:7][cH:8]1.[CH3:23][N:24]([CH2:25][CH2:26][Cl:27])[CH3:28].[CH3:39][CH2:40][OH:41].[CH3:42][CH2:43][OH:44].[CH3:45][C:46](=[O:47])[CH3:48].[ClH:22].[ClH:38].[K+:30].[Na+:31].[Na+:32].[O-:33][S:34](=[O:35])(=[O:36])[O-:37].[OH-:29]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:9]2[S:10][c:11]3[c:12]([cH:18][cH:19][cH:20][cH:21]3)[N:13]([CH2:26][CH2:25][N:24]([CH3:23])[CH3:28])[C:14](=[O:17])[CH:15]2[OH:16])[cH:7][cH:8]1.[ClH:27]

Participants

11

Reactant 9

HCID 180AcetoneHCID 313Hydrochloric Acid2×HCID 702Ethanol2×HCID 813Potassium CationHCID 923Sodium ion2×HCID 961HydroxideHCID 1117Sulfate IonHCID 79012-Chloro-N,N-dimethylethylamineHCID 3260419(2S,3S)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

Product 2

HCID 313Hydrochloric AcidHCID 11068728Desacetyl Diltiazem

Sources & evidence

ORD record
ord-e5817c001fa746af9d4a391ed3c71f7c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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