Acetic Acid → Hydrochloric Acid

HRID 2122388Notes

Reaction equation

HRID 2122388 reaction equation
[CH3:43][C:44](=[O:45])[OH:46].[ClH:42].[O:47]1[CH2:48][CH2:49][O:50][CH2:51][CH2:52]1.[nH:1]1[c:2]([NH:10][CH2:11][CH:12]2[CH2:13][CH2:14][CH:15]([NH:18][C:19]([CH2:20][N:21]3[C:22](=[O:40])[c:23]4[c:24]([cH:36][cH:37][cH:38][cH:39]4)[CH:25]([CH2:28][C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[CH2:26][CH2:27]3)=[O:41])[CH2:16][CH2:17]2)[n:3][c:4]2[c:5]1[cH:6][cH:7][cH:8][cH:9]2>>[ClH:42].[nH:1]1[c:2]([NH:10][CH2:11][CH:12]2[CH2:13][CH2:14][CH:15]([NH:18][C:19]([CH2:20][N:21]3[C:22](=[O:40])[c:23]4[c:24]([cH:36][cH:37][cH:38][cH:39]4)[CH:25]([CH2:28][C:29](=[O:30])[OH:31])[CH2:26][CH2:27]3)=[O:41])[CH2:16][CH2:17]2)[n:3][c:4]2[c:5]1[cH:6][cH:7][cH:8][cH:9]2

Participants

6

Reactant 4

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 312751,4-DioxaneHCID 86591658tert-Butyl {2-[2-({4-[(1H-benzimidazol-2-ylamino)methyl]-cyclohexyl}amino)-2-oxoethyl]-1-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl}acetate

Product 2

HCID 313Hydrochloric AcidHCID 699668512-[2-[2-[[4-[(1H-benzimidazol-2-ylamino)methyl]cyclohexyl]amino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid

Sources & evidence

ORD record
ord-7b9de2863d13405eb24d82f370df96ad
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

Loading…