Ammonium → Tert-butyl 7-chloro-6-[(5-oxooxolan-2-yl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

HRID 157822Notes

Reaction equation

HRID 157822 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([S:20][C:21](=[O:22])[N:23]([CH3:24])[CH3:25])[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1.[CH3:48][OH:49].[CH3:50][CH2:51][O:52][C:53]([CH3:54])=[O:55].[Cl-:56].[H-:28].[K+:27].[NH4+:57].[Na+:29].[OH-:26].[c:30]1([CH3:31])[cH:32][cH:33][c:34]([S:35]([O:36][CH2:40][CH:41]2[CH2:42][CH2:43][C:44](=[O:46])[O:45]2)(=[O:37])=[O:38])[cH:39][cH:47]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([S:20][CH2:40][CH:41]3[CH2:42][CH2:43][C:44](=[O:46])[O:45]3)[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 813Potassium CationHCID 887MethanolHCID 923Sodium ionHCID 961HydroxideHCID 8857Ethyl AcetateHCID 166653HydrideHCID 4609541(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonateHCID 576559793-tert-butoxycarbonyl-7-chloro-6-dimethylaminocarbonylthio-2,3,4,5-tetrahydro-1H-benzo[d]azepine

Product 1

HCID 57655986Tert-butyl 7-chloro-6-[(5-oxooxolan-2-yl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

Sources & evidence

ORD record
ord-98ea0b2408894152b56647591c659e76
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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