Hydrogen Bromide → Hydrogen Bromide

HRID 1561666Notes

Reaction equation

HRID 1561666 reaction equation
[BrH:1].[C:21](=[O:22])([O-:23])[O-:24].[CH3:2][O:3][c:4]1[c:5]([O:19][CH3:20])[cH:6][c:7]2[c:8]([c:9]([CH:12]3[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]3)[n:10][o:11]2)[cH:18]1.[CH3:49][N:50]([CH3:51])[CH:52]=[O:53].[Cl:29][CH2:30][CH2:31][CH2:32][CH:33]([c:34]1[cH:35][cH:36][c:37]([F:40])[cH:38][cH:39]1)[c:41]1[cH:42][cH:43][c:44]([F:47])[cH:45][cH:46]1.[I-:28].[K+:25].[K+:26].[K+:27].[OH2:48]>>[BrH:1].[CH3:2][O:3][c:4]1[c:5]([O:19][CH3:20])[cH:6][c:7]2[c:8]([c:9]([CH:12]3[CH2:13][CH2:14][N:15]([CH2:30][CH2:31][CH2:32][CH:33]([c:34]4[cH:35][cH:36][c:37]([F:40])[cH:38][cH:39]4)[c:41]4[cH:42][cH:43][c:44]([F:47])[cH:45][cH:46]4)[CH2:16][CH2:17]3)[n:10][o:11]2)[cH:18]1

Participants

10

Reactant 8

HCID 260Hydrogen BromideHCID 813Potassium Cation3×HCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 30165Iodide IonHCID 768201,1'-(4-Chlorobutylidene)bis(4-fluorobenzene)HCID 130764265,6-Dimethoxy-3-(4-piperidyl)-1,2-benzisoxazole

Product 2

HCID 260Hydrogen BromideHCID 130783763-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-5,6-dimethoxy-1,2-benzoxazole

Sources & evidence

ORD record
ord-718a3940fd4246f398855b6ab56383d4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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