Phosphorus oxychloride → Quetiapine acetate

HRID 112441Notes

Reaction equation

HRID 112441 reaction equation
[NH:1]([C:3]([CH3:4])=[O:19])[c:5]1[c:6]([S:11][c:12]2[c:13]([C:18](=[O:2])[N:20]3[CH2:21][CH2:22][N:23]([CH2:26][CH2:27][O:28][CH2:29][CH2:30][O:31][C:32]([CH3:33])=[O:34])[CH2:24][CH2:25]3)[cH:14][cH:15][cH:16][cH:17]2)[cH:7][cH:8][cH:9][cH:10]1.[P:35]([Cl:36])([Cl:37])([Cl:38])=[O:39]>>[N:1]1=[C:18]([N:20]2[CH2:21][CH2:22][N:23]([CH2:26][CH2:27][O:28][CH2:29][CH2:30][O:31][C:32]([CH3:33])=[O:34])[CH2:24][CH2:25]2)[c:13]2[c:12]([cH:17][cH:16][cH:15][cH:14]2)[S:11][c:6]2[c:5]1[cH:10][cH:9][cH:8][cH:7]2

Participants

3

Reactant 2

HCID 24813Phosphorus oxychlorideHCID 111559842-(2-Acetamino-phenylsulfanyl)-phenyl-{4(2-(2-acetoxyethoxy)ethyl]piperazin-1-yl}methanone

Product 1

HCID 11487114Quetiapine acetate

Sources & evidence

ORD record
ord-237f9b901bff4c8c9979bbc312c23172
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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