Hydrochloric Acid → Hydrochloric Acid

HRID 105952Notes

Reaction equation

HRID 105952 reaction equation
[C:49](=[O:50])([O-:51])[O-:52].[Cl:32][CH2:33][c:34]1[cH:35][cH:36][c:37]([C:38](=[O:39])[N:40]2[CH2:41][CH2:42][N:43]([CH3:46])[CH2:44][CH2:45]2)[cH:47][cH:48]1.[ClH:31].[K+:53].[K+:54].[O:55]=[CH:56][N:57]([CH3:58])[CH3:59].[OH:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([CH2:12][S:13][c:14]3[n:15][c:16]4[cH:17][cH:18][cH:19][c:20]([CH3:26])[c:21]4[c:22](=[O:25])[n:23]3[CH3:24])[cH:27][cH:28]2)[cH:29][cH:30]1>>[ClH:32].[O:1]([c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([CH2:12][S:13][c:14]3[n:15][c:16]4[cH:17][cH:18][cH:19][c:20]([CH3:26])[c:21]4[c:22](=[O:25])[n:23]3[CH3:24])[cH:27][cH:28]2)[cH:29][cH:30]1)[CH2:33][c:34]1[cH:35][cH:36][c:37]([C:38](=[O:39])[N:40]2[CH2:41][CH2:42][N:43]([CH3:46])[CH2:44][CH2:45]2)[cH:47][cH:48]1

Participants

8

Reactant 6

HCID 313Hydrochloric AcidHCID 813Potassium Cation2×HCID 6228DimethylformamideHCID 19660Carbonate IonHCID 10901152[4-(Chloromethyl)phenyl]-(4-methylpiperazin-1-yl)methanoneHCID 189188882-[4-(4-hydroxybenzoyl)benzylthio]-3,5-dimethyl-4(3H)-quinazolinone

Product 2

HCID 313Hydrochloric AcidHCID 189190133,5-Dimethyl-2-[[4-[4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one

Sources & evidence

ORD record
ord-cedae0e6599c4c8ab81106cbacaa1ac2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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