Water → Chloride

HRID 142043Notes

Reaction equation

HRID 142043 reaction equation
[CH3:39][C:40]#[N:41].[CH3:43][CH2:44][O:45][C:46]([CH3:47])=[O:48].[Cl:1][CH2:2][c:3]1[n:4][o:5][c:6](-[c:8]2[cH:9][cH:10][n:11][cH:12][cH:13]2)[n:7]1.[OH2:42].[c:14]1([CH:20]([C:21](=[O:22])[O:23][CH:24]2[CH2:25][N:26]3[CH2:27][CH2:28][CH:29]2[CH2:30][CH2:31]3)[NH:32][c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[cH:15][cH:16][cH:17][cH:18][cH:19]1>>[CH2:2]([c:3]1[n:4][o:5][c:6](-[c:8]2[cH:9][cH:10][n:11][cH:12][cH:13]2)[n:7]1)[N+:26]12[CH2:25][CH:24]([O:23][C:21]([CH:20]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[NH:32][c:33]3[cH:34][cH:35][cH:36][cH:37][cH:38]3)=[O:22])[CH:29]([CH2:28][CH2:27]1)[CH2:30][CH2:31]2.[Cl-:1]

Participants

7

Reactant 5

HCID 962WaterHCID 6342AcetonitrileHCID 8857Ethyl AcetateHCID 162285964-[3-(Chloromethyl)-1,2,4-oxadiazol-5-yl]pyridineHCID 594012151-Azabicyclo[2.2.2]octan-3-yl 2-anilino-2-phenylacetate

Product 2

HCID 312ChlorideHCID 76192172[1-[(5-Pyridin-4-yl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate

Sources & evidence

ORD record
ord-87aebacd7b274c919595d255dfdd6d28
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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