1,2-Dichloroethane → p-Toluenesulfonic acid

HRID 1112809Notes

Reaction equation

HRID 1112809 reaction equation
[C:39]([O:40][BH-:41]([O:42][C:43](=[O:44])[CH3:45])[O:46][C:47](=[O:48])[CH3:49])(=[O:50])[CH3:51].[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[N:6]1[CH:7]([CH2:21][CH3:22])[CH2:8][CH:9]([NH2:20])[c:10]2[cH:11][c:12]([C:16]([F:17])([F:18])[F:19])[cH:13][cH:14][c:15]21.[CH:71]([O:72][CH:73]([CH3:74])[CH3:75])([CH3:76])[CH3:77].[Cl:67][CH2:68][CH2:69][Cl:70].[F:23][C:24]([c:25]1[cH:26][c:27]([CH:28]=[O:29])[cH:30][c:31]([C:33]([F:34])([F:35])[F:36])[cH:32]1)([F:37])[F:38].[Na+:52].[Na+:54].[OH-:53].[OH2:55].[c:56]1([CH3:66])[cH:57][cH:58][c:59]([S:62](=[O:63])(=[O:64])[OH:65])[cH:60][cH:61]1>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[N:6]1[CH:7]([CH2:21][CH3:22])[CH2:8][CH:9]([NH:20][CH2:28][c:27]2[cH:26][c:25]([C:24]([F:23])([F:37])[F:38])[cH:32][c:31]([C:33]([F:34])([F:35])[F:36])[cH:30]2)[c:10]2[cH:11][c:12]([C:16]([F:17])([F:18])[F:19])[cH:13][cH:14][c:15]21.[c:56]1([CH3:66])[cH:57][cH:58][c:59]([S:62](=[O:63])(=[O:64])[OH:65])[cH:60][cH:61]1

Participants

11

Reactant 9

HCID 111,2-DichloroethaneHCID 923Sodium ion2×HCID 961HydroxideHCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 7914Diisopropyl EtherHCID 1362473,5-Bis(trifluoromethyl)benzaldehydeHCID 2724942TriacetoxyborohydrideHCID 9944755Ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate

Product 2

HCID 6101p-Toluenesulfonic acidHCID 10122942ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

Sources & evidence

ORD record
ord-824c20c2cad7481093580270e990b665
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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