Acetate → 5-(2-aminophenyl)-1-(2-methylpropyl)-2-propyl-1H-imidazole-4-carbonitrile

HRID 1138746Notes

Reaction equation

HRID 1138746 reaction equation
[CH2:61]([OH:62])[CH2:63][CH3:64].[ClH:41].[I:26][c:27]1[c:28]([C:39]#[N:40])[n:29][c:30]([CH2:36][CH2:37][CH3:38])[n:31]1[CH2:32][CH:33]([CH3:34])[CH3:35].[NH2:42][c:43]1[c:44]([B:49]([OH:50])[OH:51])[cH:45][cH:46][cH:47][cH:48]1.[Na+:20].[Na+:21].[O-:22][C:23](=[O:24])[O-:25].[O-:53][C:54]([CH3:55])=[O:56].[O-:57][C:58]([CH3:59])=[O:60].[OH2:65].[Pd+2:52].[c:1]1([P:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16][cH:17][cH:18][cH:19]1>>[c:27]1(-[c:44]2[c:43]([NH2:42])[cH:48][cH:47][cH:46][cH:45]2)[c:28]([C:39]#[N:40])[n:29][c:30]([CH2:36][CH2:37][CH3:38])[n:31]1[CH2:32][CH:33]([CH3:34])[CH3:35]

Participants

11

Reactant 10

HCID 175Acetate2×HCID 313Hydrochloric AcidHCID 923Sodium ion2×HCID 962WaterHCID 10311-PropanolHCID 11776TriphenylphosphineHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 2773216(2-Aminophenyl)boronic acidHCID 585001345-iodo-1-(2-methylpropyl)-2-propyl-1H-imidazole-4-carbonitrile

Product 1

HCID 585001375-(2-aminophenyl)-1-(2-methylpropyl)-2-propyl-1H-imidazole-4-carbonitrile

Sources & evidence

ORD record
ord-016aa5d08f78485e9f1cb07df92e22b1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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