Water → 6-Hydroxy-5-methoxy-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-3-carbonitrile

HRID 1553975Notes

Reaction equation

HRID 1553975 reaction equation
[CH3:43][C:44]#[N:45].[F:28][C:29]([C:30](=[O:31])[OH:34])([F:32])[F:33].[F:36][C:37]([F:38])([F:39])[C:40]([OH:41])=[O:42].[OH2:35].[OH:1][c:2]1[c:3]([CH3:27])[c:4]2[n:5]([n:6][cH:7][c:8]([C:24]#[N:25])[c:9]2[NH:10][c:11]2[cH:12][cH:13][c:14]([O:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:15][cH:16]2)[cH:26]1>>[OH:1][c:2]1[c:3]([O:31][CH3:30])[c:4]2[n:5]([n:6][cH:7][c:8]([C:24]#[N:25])[c:9]2[NH:10][c:11]2[cH:12][cH:13][c:14]([O:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:15][cH:16]2)[cH:26]1

Participants

5

Reactant 4

HCID 962WaterHCID 6342AcetonitrileHCID 6422Trifluoroacetic acid2×HCID 221796716-Hydroxy-5-methyl-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-3-carbonitrile

Product 1

HCID 221796556-Hydroxy-5-methoxy-4-(4-phenoxy-phenylamino)-pyrrolo[1,2-b]pyridazine-3-carbonitrile

Sources & evidence

ORD record
ord-a775708bddcc48c396d1b2ffce760788
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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