Phosphoric Acid → Phosphoric Acid

HRID 690897Notes

Reaction equation

HRID 690897 reaction equation
[CH3:51][CH2:52][O:53][C:54]([CH3:55])=[O:56].[F:1][c:2]1[cH:3][c:4]([NH:21][C:22](=[O:23])[c:24]2[c:25](=[O:45])[n:26](-[c:39]3[cH:40][cH:41][cH:42][cH:43][cH:44]3)[n:27]([CH2:30][CH:31]([CH3:32])[O:33][C:34]([CH:35]([CH3:36])[NH2:37])=[O:38])[c:28]2[CH3:29])[cH:5][cH:6][c:7]1[O:8][c:9]1[cH:10][cH:11][n:12][c:13]2[cH:14][c:15]([O:19][CH3:20])[cH:16][cH:17][c:18]12.[P:46]([OH:47])([OH:48])([OH:49])=[O:50]>>[F:1][c:2]1[cH:3][c:4]([NH:21][C:22](=[O:23])[c:24]2[c:25](=[O:45])[n:26](-[c:39]3[cH:40][cH:41][cH:42][cH:43][cH:44]3)[n:27]([CH2:30][CH:31]([CH3:32])[O:33][C:34]([CH:35]([CH3:36])[NH2:37])=[O:38])[c:28]2[CH3:29])[cH:5][cH:6][c:7]1[O:8][c:9]1[cH:10][cH:11][n:12][c:13]2[cH:14][c:15]([O:19][CH3:20])[cH:16][cH:17][c:18]12.[P:46](=[O:47])([OH:48])([OH:49])[OH:50]

Participants

5

Reactant 3

HCID 1004Phosphoric AcidHCID 8857Ethyl AcetateHCID 666706531-[4-[[3-Fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl 2-aminopropanoate

Product 2

HCID 1004Phosphoric AcidHCID 666706531-[4-[[3-Fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl 2-aminopropanoate

Sources & evidence

ORD record
ord-d6dfb4a047e7423cb7e0d26f5c42866a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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