Acetate → 1-Aminoisoquinoline-7-carbonitrile

HRID 187341Notes

Reaction equation

HRID 187341 reaction equation
[C-:55]#[N:56].[C-:58]#[N:59].[C:46]([O-:47])(=[O:48])[CH3:49].[C:51]([O-:52])(=[O:53])[CH3:54].[CH3:39][N:40]1[CH2:41][CH2:42][CH2:43][C:44]1=[O:45].[NH2:1][c:2]1[n:3][cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([O:12][S:13]([C:14]([F:15])([F:16])[F:17])(=[O:18])=[O:19])[cH:10][c:11]12.[Pd+2:50].[Zn+2:57].[c:20]1([P:21]([c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[cH:34][cH:35][cH:36][cH:37][cH:38]1>>[NH2:1][c:2]1[n:3][cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]([C:39]#[N:40])[cH:10][c:11]12

Participants

8

Reactant 7

HCID 175Acetate2×HCID 5975Cyanide2×HCID 11776TriphenylphosphineHCID 13387N-methyl-2-pyrrolidoneHCID 32051Zinc(2+)HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 54109345Trifluoromethanesulfonic acid 1-amino-isoquinolin-7-yl ester

Product 1

HCID 226658481-Aminoisoquinoline-7-carbonitrile

Sources & evidence

ORD record
ord-f1fa956615c34e48be06ed17537c1e27
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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