Bicarbonate Ion → 3-(6-(1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-(methoxycarbonyl)pyridin-2-yl)benzoic acid

HRID 109527Notes

Reaction equation

HRID 109527 reaction equation
[C:8]([CH3:9])([CH3:10])([CH3:11])[O:12][C:13](=[O:14])[c:15]1[cH:16][c:17](-[c:21]2[c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28][c:29]([NH:31][C:32](=[O:33])[C:34]3([c:37]4[cH:38][c:39]5[c:40]([cH:46][cH:47]4)[O:41][C:42]([F:44])([F:45])[O:43]5)[CH2:35][CH2:36]3)[n:30]2)[cH:18][cH:19][cH:20]1.[Cl:53][CH2:54][Cl:55].[F:1][C:2]([F:3])([F:4])[C:5]([OH:6])=[O:7].[Na+:52].[O-:48][C:49]([OH:50])=[O:51]>>[O:12]=[C:13]([OH:14])[c:15]1[cH:16][c:17](-[c:21]2[c:22]([C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28][c:29]([NH:31][C:32](=[O:33])[C:34]3([c:37]4[cH:38][c:39]5[c:40]([cH:46][cH:47]4)[O:41][C:42]([F:44])([F:45])[O:43]5)[CH2:35][CH2:36]3)[n:30]2)[cH:18][cH:19][cH:20]1

Participants

6

Reactant 5

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 59166109Methyl 2-(3-(tert-butoxycarbonyl)phenyl)-6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)nicotinate

Product 1

HCID 591659443-(6-(1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-(methoxycarbonyl)pyridin-2-yl)benzoic acid

Sources & evidence

ORD record
ord-0bec86ec17ac42348c80048e8b1b36b4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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