Bromide ion → Citalopram

HRID 1539823Notes

Reaction equation

HRID 1539823 reaction equation
[Br-:41].[CH2:36]1[O:37][CH2:38][CH2:39][CH2:40]1.[CH2:42]([N+:43]([CH2:44][CH2:45][CH2:46][CH3:47])([CH2:48][CH2:49][CH2:50][CH3:51])[CH2:52][CH2:53][CH2:54][CH3:55])[CH2:56][CH2:57][CH3:58].[CH3:21][N:22]([CH2:23][CH2:24][CH2:25][Cl:26])[CH3:27].[CH3:28][N:29]1[CH2:30][CH2:31][N:32]([CH3:33])[C:34]1=[O:35].[CH3:59][O:60][C:61]([CH3:62])([CH3:63])[CH3:64].[F:3][c:4]1[cH:5][cH:6][c:7]([CH:10]2[O:11][CH2:12][c:13]3[cH:14][c:15]([C:19]#[N:20])[cH:16][cH:17][c:18]32)[cH:8][cH:9]1.[H-:1].[Na+:2].[OH2:65]>>[F:3][c:4]1[cH:5][cH:6][c:7]([C:10]2([CH2:25][CH2:24][CH2:23][N:22]([CH3:21])[CH3:27])[O:11][CH2:12][c:13]3[cH:14][c:15]([C:19]#[N:20])[cH:16][cH:17][c:18]32)[cH:8][cH:9]1

Participants

11

Reactant 10

HCID 259Bromide ionHCID 923Sodium ionHCID 962WaterHCID 66611,3-Dimethyl-2-imidazolidinoneHCID 8028TetrahydrofuranHCID 15413tert-Butyl methyl etherHCID 16028TetrabutylammoniumHCID 669603-Chloro-N,N-dimethyl-1-propanamineHCID 166653HydrideHCID 98561591-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile

Product 1

HCID 2771Citalopram

Sources & evidence

ORD record
ord-8028a5078d3643c3bd9124632601d4a3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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