Bromide ion → tert-Butyl Cetirizine

HRID 1126471Notes

Reaction equation

HRID 1126471 reaction equation
[Br-:35].[C:36]([NH3+:37])([CH3:38])([CH3:39])[CH3:40].[CH3:41][C:42](=[O:43])[CH2:44][CH3:45].[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([N:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:6][cH:7]1.[Cl:21][CH2:22][CH2:23][O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32].[Na+:34].[OH-:33].[OH2:46]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([N:9]2[CH2:10][CH2:11][N:12]([CH2:22][CH2:23][O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[CH2:13][CH2:14]2)[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:6][cH:7]1

Participants

9

Reactant 8

HCID 259Bromide ionHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 6569Methyl Ethyl KetoneHCID 9340NorchlorcyclizineHCID 3833866Tert-butylammoniumHCID 12573419Tert-butyl 2-(2-chloroethoxy)acetate

Product 1

HCID 9911366tert-Butyl Cetirizine

Sources & evidence

ORD record
ord-c5ad1f3b6f0246a6a14e9acba4a22f59
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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