Bicarbonate Ion → Methyl 2-amino-4-(2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1-sulfinyl}phenyl)-6-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate

HRID 1570379Notes

Reaction equation

HRID 1570379 reaction equation
[C:60](=[O:61])([OH:62])[O-:63].[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:40])[NH:7][C:8]([CH3:39])=[C:9]([N+:36](=[O:37])[O-:38])[CH:10]1[c:11]1[c:12]([S:17][CH2:18][CH2:19][CH2:20][CH2:21][N:22]2[CH2:23][CH2:24][N:25]([c:28]3[c:29]([O:34][CH3:35])[cH:30][cH:31][cH:32][cH:33]3)[CH2:26][CH2:27]2)[cH:13][cH:14][cH:15][cH:16]1.[Cl:49][c:50]1[cH:51][cH:52][cH:53][c:54]([C:55]([O:56][OH:57])=[O:58])[cH:59]1.[Cl:65][CH2:66][Cl:67].[Na+:64].[OH:41][S:42]([C:43]([F:44])([F:45])[F:46])(=[O:47])=[O:48]>>[CH3:1][O:2][C:3](=[O:4])[C:5]1=[C:6]([NH2:40])[NH:7][C:8]([CH3:39])=[C:9]([N+:36](=[O:37])[O-:38])[CH:10]1[c:11]1[c:12]([S:17]([CH2:18][CH2:19][CH2:20][CH2:21][N:22]2[CH2:23][CH2:24][N:25]([c:28]3[c:29]([O:34][CH3:35])[cH:30][cH:31][cH:32][cH:33]3)[CH2:26][CH2:27]2)=[O:41])[cH:13][cH:14][cH:15][cH:16]1

Participants

7

Reactant 6

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6344DichloromethaneHCID 62406Trifluoromethanesulfonic acidHCID 70297m-Chloroperbenzoic acidHCID 44210117HCID 44210117, compound

Product 1

HCID 183813Methyl 2-amino-4-(2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1-sulfinyl}phenyl)-6-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate

Sources & evidence

ORD record
ord-083f0200c33b4d5f91a326ebb7de816b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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