Acetic Acid → Acetate

HRID 2337369Notes

Reaction equation

HRID 2337369 reaction equation
[C:1]([CH3:2])(=[O:3])[OH:4].[C:5]([CH3:6])(=[O:7])[NH:8][C:9]([C:10](=[O:11])[OH:12])=[CH:13][c:14]1[cH:15][c:16]([O:21][CH3:22])[c:17]([OH:20])[cH:18][cH:19]1.[CH3:27][P:28]([c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1)[CH2:35][c:36]1[c:37]([O:38][CH3:39])[cH:40][cH:41][cH:42][cH:43]1.[CH3:52][OH:53].[H:25][H:26].[Na+:24].[OH-:23].[OH2:51].[Rh:50].[cH:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1>>[C:1]([CH3:2])(=[O:3])[O-:4].[C:5]([CH3:6])(=[O:7])[NH:8][CH:9]([C:10](=[O:11])[OH:12])[CH2:13][c:14]1[cH:15][c:16]([O:21][CH3:22])[c:17]([OH:20])[cH:18][cH:19]1

Participants

12

Reactant 10

HCID 176Acetic AcidHCID 241BenzeneHCID 887MethanolHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 23948RhodiumHCID 4767837HCID 4767837, compoundHCID 15806771HCID 15806771, compoundHCID 178418361HCID 178418361, compound

Product 2

HCID 175AcetateHCID 126812852-Acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

Sources & evidence

ORD record
ord-f0dc9b48d4dd436a81b19df1006a5f08
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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