Hydrochloric Acid → Hydrochloric Acid

HRID 2155051Notes

Reaction equation

HRID 2155051 reaction equation
[CH3:39][N:40]([CH3:41])[CH:42]=[O:43].[CH3:44][C:45]#[N:46].[Cl:10][CH2:11][c:12]1[cH:13][cH:14][c:15](-[c:18]2[c:19]([N:24]3[CH2:25][CH2:26][N:27]([CH2:30][c:31]4[cH:32][n:33][n:34]([CH3:37])[c:35]4[CH3:36])[CH2:28][CH2:29]3)[n:20][cH:21][cH:22][n:23]2)[cH:16][cH:17]1.[ClH:38].[ClH:8].[ClH:9].[H-:6].[Na+:7].[OH2:47].[nH:1]1[cH:2][n:3][cH:4][cH:5]1>>[ClH:10].[n:1]1([CH2:11][c:12]2[cH:13][cH:14][c:15](-[c:18]3[c:19]([N:24]4[CH2:25][CH2:26][N:27]([CH2:30][c:31]5[cH:32][n:33][n:34]([CH3:37])[c:35]5[CH3:36])[CH2:28][CH2:29]4)[n:20][cH:21][cH:22][n:23]3)[cH:16][cH:17]2)[cH:2][n:3][cH:4][cH:5]1

Participants

10

Reactant 8

HCID 313Hydrochloric Acid3×HCID 795ImidazoleHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 6342AcetonitrileHCID 166653HydrideHCID 685941612-[4-(Chloromethyl)phenyl]-3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine

Product 2

HCID 313Hydrochloric AcidHCID 593219442-[4-[(1,5-Dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(imidazol-1-ylmethyl)phenyl]pyrazine

Sources & evidence

ORD record
ord-a53e9eec22ea4240b41b8cc65915609c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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