Acetonitrile → Chloride

HRID 196299Notes

Reaction equation

HRID 196299 reaction equation
[CH3:37][C:38]#[N:39].[CH3:40][CH2:41][O:42][C:43](=[O:44])[CH3:45].[CH3:46][CH2:47][CH2:48][CH:49]([CH3:50])[CH3:51].[Cl:25][CH2:26][C:27](=[O:28])[NH:29][c:30]1[cH:31][n:32][c:33]([CH3:36])[cH:34][cH:35]1.[N:1]12[CH2:2][CH:3]([O:9][C:10](=[O:11])[C:12]3([c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]3)[CH:4]([CH2:5][CH2:6]1)[CH2:7][CH2:8]2>>[Cl-:25].[N+:1]12([CH2:26][C:27](=[O:28])[NH:29][c:30]3[cH:31][n:32][c:33]([CH3:36])[cH:34][cH:35]3)[CH2:2][CH:3]([O:9][C:10](=[O:11])[C:12]3([c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]3)[CH:4]([CH2:5][CH2:6]1)[CH2:7][CH2:8]2

Participants

7

Reactant 5

HCID 6342AcetonitrileHCID 78922-MethylpentaneHCID 8857Ethyl AcetateHCID 668858941-Azabicyclo[2.2.2]octan-3-yl 1-phenylcycloheptane-1-carboxylateHCID 670280112-Chloro-N-(6-methyl-3-pyridinyl)acetamide

Product 2

HCID 312ChlorideHCID 76007358[1-[2-[(6-Methyl-3-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

Sources & evidence

ORD record
ord-6fe3acd421e849a9af410fb38ebe1be9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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