Ethanol → (+/-)-9-Bromo-9,10-dihydropyrrolo[2,1-b][1,3]benzothiazepine

HRID 88475Notes

Reaction equation

[C:23](=[O:24])([O-:25])[O-:26].[CH2:29]([O:30][CH2:31][CH3:32])[CH3:33].[CH3:20][CH2:21][OH:22].[Na+:27].[Na+:28].[OH:1][CH:2]1[CH2:3][n:4]2[c:5]([cH:13][cH:14][cH:15]2)[S:6][c:7]2[c:8]1[cH:9][cH:10][cH:11][cH:12]2.[P:16]([Br:17])([Br:18])[Br:19]>>[CH:2]1([Br:17])[CH2:3][n:4]2[c:5]([cH:13][cH:14][cH:15]2)[S:6][c:7]2[c:8]1[cH:9][cH:10][cH:11][cH:12]2

Participants

Reactant 6

HCID 702Ethanol

HCID 923Sodium ion2×

HCID 3283Diethyl Ether

HCID 19660Carbonate Ion

HCID 24614Phosphorus tribromide

HCID 10680299(+/-)-9,10-Dihydro-9-hydroxypyrrolo[2,1-b][1,3]benzothiazepine

Product 1

HCID 10802668(+/-)-9-Bromo-9,10-dihydropyrrolo[2,1-b][1,3]benzothiazepine

Sources & evidence

ORD record: ord-f7b44aa4eaf44400a6bb86fa62c6cb1c
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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