Hydrochloric Acid → Ethyl 4-[(4-nitrobenzyl)amino]-4-oxobutanoate

Reaction equation

[C:23](=[O:24])([O-:25])[OH:26].[CH3:28][CH2:29][O:30][C:31](=[O:32])[CH3:33].[Cl:13][C:14]([CH2:15][CH2:16][C:17](=[O:18])[O:19][CH2:20][CH3:21])=[O:22].[ClH:1].[N+:2](=[O:3])([O-:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][NH2:10])[cH:11][cH:12]1.[Na+:27]>>[N+:2](=[O:3])([O-:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][NH:10][C:14]([CH2:15][CH2:16][C:17](=[O:18])[O:19][CH2:20][CH3:21])=[O:22])[cH:11][cH:12]1

Participants

Reactant 6

HCID 313Hydrochloric Acid

HCID 769Bicarbonate Ion

HCID 923Sodium Ion

HCID 8857Ethyl Acetate

HCID 291474-Nitrobenzylamine

HCID 84648Butanoic acid, 4-chloro-4-oxo-, ethyl ester

Product 1

HCID 47312066Ethyl 4-[(4-nitrobenzyl)amino]-4-oxobutanoate

Sources & evidence

ORD record: ord-41db4e565c7848dc9cc34d0bea0def8e
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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