Hydrochloric Acid → Hydrochloric Acid

HRID 302326Notes

Reaction equation

HRID 302326 reaction equation
[CH2:54]([N+:55]([CH2:56][CH2:57][CH2:58][CH3:59])([CH2:60][CH2:61][CH2:62][CH3:63])[CH2:64][CH2:65][CH2:66][CH3:67])[CH2:68][CH2:69][CH3:70].[CH3:46][C:47]#[N:48].[CH3:72][CH2:73][O:74][CH2:75][CH3:76].[ClH:45].[F:8][C:9]([c:10]1[cH:11][c:12]([CH2:20][O:21][CH:22]2[C:23]3([c:37]4[cH:38][cH:39][cH:40][cH:41][cH:42]4)[CH2:24][CH2:25][CH:26]([CH2:27][CH2:28]2)[N:29]3[CH2:30][CH2:31][O:32][S:33]([CH3:34])(=[O:35])=[O:36])[cH:13][c:14]([C:16]([F:17])([F:18])[F:19])[cH:15]1)([F:43])[F:44].[Na+:7].[OH-:6].[OH2:71].[S:49]([O-:50])([OH:51])(=[O:52])=[O:53].[nH:1]1[n:2][cH:3][n:4][cH:5]1>>[ClH:45].[n:1]1([CH2:31][CH2:30][N:29]2[C:23]3([c:37]4[cH:38][cH:39][cH:40][cH:41][cH:42]4)[CH:22]([O:21][CH2:20][c:12]4[cH:11][c:10]([C:9]([F:8])([F:43])[F:44])[cH:15][c:14]([C:16]([F:17])([F:18])[F:19])[cH:13]4)[CH2:28][CH2:27][CH:26]2[CH2:25][CH2:24]3)[n:2][cH:3][n:4][cH:5]1

Participants

12

Reactant 10

HCID 313Hydrochloric AcidHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 3283Diethyl EtherHCID 6342AcetonitrileHCID 92571H-1,2,4-TriazoleHCID 16028TetrabutylammoniumHCID 61778Sulfate, hydrogenHCID 880395662-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl methanesulfonate

Product 2

HCID 313Hydrochloric AcidHCID 880397762-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-[2-(1,2,4-triazol-1-yl)ethyl]-8-azabicyclo[3.2.1]octane

Sources & evidence

ORD record
ord-11b122c8ff63432b8c6d464d18b69f4b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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