Acetonitrile → Bromide ion

HRID 1561876Notes

Reaction equation

HRID 1561876 reaction equation
[CH3:32][c:33]1[cH:34][c:35]([CH2:36][Br:37])[cH:38][c:39]([CH3:56])[c:40]1[O:41][C:42](=[O:43])[CH:44]1[N:45]([C:49](=[O:50])[O:51][C:52]([CH3:53])([CH3:54])[CH3:55])[CH2:46][CH2:47][CH2:48]1.[CH3:57][c:58]1[cH:59][c:60]([CH:66]=[O:67])[cH:61][c:62]([CH3:63])[c:64]1[OH:65].[CH3:68][C:69]#[N:70].[F:1][c:2]1[c:3]([C:9]([CH:10]([CH3:11])[c:12]2[s:13][cH:14][c:15](-[c:17]3[cH:18][cH:19][c:20]([C:21]#[N:22])[cH:23][cH:24]3)[n:16]2)([CH2:25][n:26]2[n:27][cH:28][n:29][cH:30]2)[OH:31])[cH:4][cH:5][c:6]([F:8])[cH:7]1>>[Br-:37].[F:1][c:2]1[c:3]([C:9]([CH:10]([CH3:11])[c:12]2[s:13][cH:14][c:15](-[c:17]3[cH:18][cH:19][c:20]([C:21]#[N:22])[cH:23][cH:24]3)[n:16]2)([CH2:25][n:26]2[n:27][cH:28][n+:29]([CH2:36][c:35]3[cH:34][c:33]([CH3:32])[c:40]([O:41][C:42](=[O:43])[CH:44]4[N:45]([C:49](=[O:50])[O:51][C:52]([CH3:53])([CH3:54])[CH3:55])[CH2:46][CH2:47][CH2:48]4)[c:39]([CH3:56])[cH:38]3)[cH:30]2)[OH:31])[cH:4][cH:5][c:6]([F:8])[cH:7]1

Participants

6

Reactant 4

HCID 6342AcetonitrileHCID 752223,5-Dimethyl-4-hydroxybenzaldehydeHCID 98459224-[2-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrileHCID 545362082-O-[4-(bromomethyl)-2,6-dimethylphenyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate

Product 2

HCID 259Bromide ionHCID 218440981-O-tert-butyl 2-O-[4-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-1,2-dicarboxylate

Sources & evidence

ORD record
ord-481493a0f474409faa2f696804a2f9e8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…