Calcium Cation → Ibuprofen, (+-)-

HRID 1234908Notes

Reaction equation

HRID 1234908 reaction equation
[CH3:9][CH:10]([CH3:11])[CH2:12][c:13]1[cH:14][cH:15][c:16]([CH:19]([CH3:20])[C:21]([OH:22])=[O:23])[cH:17][cH:18]1.[Ca+2:8].[Na:24].[OH2:1].[OH2:2].[S:3]([O-:4])([O-:5])(=[O:6])=[O:7]>>[CH3:9][CH:10]([CH3:11])[CH2:12][c:13]1[cH:14][cH:15][c:16]([CH:19]([CH3:20])[C:21](=[O:22])[OH:23])[cH:17][cH:18]1

Participants

6

Reactant 5

HCID 271Calcium CationHCID 962Water2×HCID 1117Sulfate IonHCID 3672Ibuprofen, (+-)-HCID 5360545Sodium

Product 1

HCID 3672Ibuprofen, (+-)-

Sources & evidence

ORD record
ord-2b606fbfe5b14f2d82b0bad4969fb813
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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