Citrate → Citric Acid

HRID 313681Notes

Reaction equation

HRID 313681 reaction equation
[C:46]([CH2:47][C:48]([OH:49])([C:50](=[O:51])[O-:52])[CH2:53][C:54](=[O:55])[O-:56])(=[O:57])[O-:58].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([CH:11]2[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]2)[cH:7][cH:8][cH:9][cH:10]1.[Cl:17][c:18]1[cH:19][c:20]([CH:25]([CH2:26][N:27]([C:28](=[O:29])[c:30]2[cH:31][c:32]([C:40]#[N:41])[cH:33][c:34]3[cH:35][cH:36][cH:37][cH:38][c:39]23)[CH3:42])[CH2:43][CH:44]=[O:45])[cH:21][cH:22][c:23]1[Cl:24]>>[C:46]([CH2:47][C:48]([OH:49])([C:50](=[O:51])[OH:52])[CH2:53][C:54](=[O:55])[OH:56])(=[O:57])[OH:58].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([CH:11]2[CH2:12][CH2:13][N:14]([CH2:44][CH2:43][CH:25]([c:20]3[cH:19][c:18]([Cl:17])[c:23]([Cl:24])[cH:22][cH:21]3)[CH2:26][N:27]([C:28](=[O:29])[c:30]3[cH:31][c:32]([C:40]#[N:41])[cH:33][c:34]4[cH:35][cH:36][cH:37][cH:38][c:39]34)[CH3:42])[CH2:15][CH2:16]2)[cH:7][cH:8][cH:9][cH:10]1

Participants

5

Reactant 3

HCID 31348CitrateHCID 224526684-(2-(Methylsulfonyl)phenyl)piperidineHCID 226366813-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylnaphthalene-1-carboxamide

Product 2

HCID 311Citric AcidHCID 226222613-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfonylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

Sources & evidence

ORD record
ord-a837780bde90476b95159ff5e27dd9d3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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