Sodium ion → 2-(4-Fluoroanilino)-4-(isoquinolin-4-yl)benzoic acid

HRID 1119891Notes

Reaction equation

HRID 1119891 reaction equation
[CH3:42][CH2:43][O:44][C:45](=[O:46])[CH3:47].[F:8][c:9]1[cH:10][cH:11][c:12]([NH:13][c:14]2[c:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24][c:25](-[c:27]3[cH:28][n:29][cH:30][c:31]4[cH:32][cH:33][cH:34][cH:35][c:36]34)[cH:26]2)[cH:37][cH:38]1.[Na+:41].[OH-:40].[OH2:39].[OH:1][C:2]([C:3]([F:4])([F:5])[F:6])=[O:7]>>[F:8][c:9]1[cH:10][cH:11][c:12]([NH:13][c:14]2[c:15]([C:16](=[O:17])[OH:18])[cH:23][cH:24][c:25](-[c:27]3[cH:28][n:29][cH:30][c:31]4[cH:32][cH:33][cH:34][cH:35][c:36]34)[cH:26]2)[cH:37][cH:38]1

Participants

7

Reactant 6

HCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 6422Trifluoroacetic acidHCID 8857Ethyl AcetateHCID 68958084HCID 68958084, compound

Product 1

HCID 576679632-(4-Fluoroanilino)-4-(isoquinolin-4-yl)benzoic acid

Sources & evidence

ORD record
ord-3cc478573a26474286d26ad4276bba28
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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