Acetate → 2-Amino-5-cyclopropylbenzonitrile

HRID 291015Notes

Reaction equation

HRID 291015 reaction equation
[C:52]([O-:53])(=[O:54])[CH3:55].[C:57]([O-:58])(=[O:59])[CH3:60].[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[CH3:61][CH2:62][O:63][C:64](=[O:65])[CH3:66].[CH:11]1([B:14]([OH:15])[OH:16])[CH2:12][CH2:13]1.[CH:17]1([P:18]([CH:19]2[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[CH:25]2[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]2)[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]1.[K+:41].[K+:42].[K+:43].[NH2:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][c:7]([Br:10])[cH:8][cH:9]1.[OH2:51].[P:36]([O-:37])([O-:38])([O-:39])=[O:40].[Pd+2:56]>>[NH2:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][c:7]([CH:11]2[CH2:12][CH2:13]2)[cH:8][cH:9]1

Participants

11

Reactant 10

HCID 175Acetate2×HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 1140TolueneHCID 8857Ethyl AcetateHCID 75806TricyclohexylphosphineHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 4297402-Amino-5-bromobenzonitrileHCID 2760897Cyclopropylboronic acid

Product 1

HCID 451221932-Amino-5-cyclopropylbenzonitrile

Sources & evidence

ORD record
ord-b8ab700dc07b4d68a5f6b9a4e25eaee5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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