Sodium ion → 6-chloro-2-[2-cyano-2-({[4-(trifluoromethoxy)phenyl]carbonyl}amino)-propyl]-2H-benzotriazole-4-carboxylic acid

HRID 103364Notes

Reaction equation

HRID 103364 reaction equation
[C:52]([OH:53])([CH3:54])([CH3:55])[CH3:56].[CH2:46]1[O:47][CH2:48][CH2:49][CH2:50]1.[CH3:32][C:33](=[CH:34][CH3:35])[CH3:36].[Cl:1][c:2]1[cH:3][c:4]([CH:30]=[O:31])[c:5]2[c:6]([n:7][n:8]([CH2:10][C:11]([CH3:12])([C:13]#[N:14])[NH:15][C:16]([c:17]3[cH:18][cH:19][c:20]([O:23][C:24]([F:25])([F:26])[F:27])[cH:21][cH:22]3)=[O:28])[n:9]2)[cH:29]1.[Cl:37][O-:38].[Na+:39].[Na+:45].[OH2:51].[P:40](=[O:41])([O-:42])([OH:43])[OH:44]>>[Cl:1][c:2]1[cH:3][c:4]([C:30](=[O:31])[OH:41])[c:5]2[c:6]([n:7][n:8]([CH2:10][C:11]([CH3:12])([C:13]#[N:14])[NH:15][C:16]([c:17]3[cH:18][cH:19][c:20]([O:23][C:24]([F:25])([F:26])[F:27])[cH:21][cH:22]3)=[O:28])[n:9]2)[cH:29]1

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 1003DihydrogenphosphateHCID 6386tert-ButanolHCID 8028TetrahydrofuranHCID 105532-Methyl-2-buteneHCID 61739HypochloriteHCID 59327634N-[2-(6-Chloro-4-formyl-2H-benzotriazol-2-yl)-1-cyano-1-methylethyl]-4-trifluoromethoxybenzamide

Product 1

HCID 666203556-chloro-2-[2-cyano-2-({[4-(trifluoromethoxy)phenyl]carbonyl}amino)-propyl]-2H-benzotriazole-4-carboxylic acid

Sources & evidence

ORD record
ord-265803d5175948f09897c01a88dcb40e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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