Calcium Cation → N-[3-(4-amino-2-cyanophenoxy)phenyl]-3-(1-cyano-1-methylethyl)benzamide

HRID 1119747Notes

Reaction equation

HRID 1119747 reaction equation
[C:1](#[N:2])[C:3]([CH3:4])([CH3:5])[c:6]1[cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]2[cH:13][c:14]([O:18][c:19]3[c:20]([C:28]#[N:29])[cH:21][c:22]([N+:25]([O-:26])=[O:27])[cH:23][cH:24]3)[cH:15][cH:16][cH:17]2)[cH:30][cH:31][cH:32]1.[CH3:36][CH2:37][OH:38].[Ca+2:35].[Cl-:33].[Cl-:34].[Fe:39]>>[C:1](#[N:2])[C:3]([CH3:4])([CH3:5])[c:6]1[cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]2[cH:13][c:14]([O:18][c:19]3[c:20]([C:28]#[N:29])[cH:21][c:22]([NH2:25])[cH:23][cH:24]3)[cH:15][cH:16][cH:17]2)[cH:30][cH:31][cH:32]1

Participants

6

Reactant 5

HCID 271Calcium CationHCID 312Chloride2×HCID 702EthanolHCID 23925IronHCID 668105993-(1-cyano-1-methylethyl)-N-[3-(2-cyano-4-nitrophenoxy)phenyl]benzamide

Product 1

HCID 66810347N-[3-(4-amino-2-cyanophenoxy)phenyl]-3-(1-cyano-1-methylethyl)benzamide

Sources & evidence

ORD record
ord-5817f38dab4642fdaea6bdaf3f86140f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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