Acetic Acid → Bilastine

HRID 1202064Notes

Reaction equation

HRID 1202064 reaction equation
[CH2:38]([OH:39])[CH3:40].[CH2:42]([OH:43])[CH2:44][CH2:45][CH3:46].[CH2:47]([O:48][C:49](=[O:50])[CH3:51])[CH3:52].[CH3:1][O:2][C:3]([C:4]([CH3:5])([CH3:6])[c:7]1[cH:8][cH:9][c:10]([CH2:13][CH2:14][N:15]2[CH2:16][CH2:17][CH:18]([c:21]3[n:22][c:23]4[c:24]([n:25]3[CH2:26][CH2:27][O:28][CH2:29][CH3:30])[cH:31][cH:32][cH:33][cH:34]4)[CH2:19][CH2:20]2)[cH:11][cH:12]1)=[O:35].[CH3:53][C:54](=[O:55])[OH:56].[Na+:37].[OH-:36].[OH2:41]>>[O:2]=[C:3]([C:4]([CH3:5])([CH3:6])[c:7]1[cH:8][cH:9][c:10]([CH2:13][CH2:14][N:15]2[CH2:16][CH2:17][CH:18]([c:21]3[n:22][c:23]4[c:24]([n:25]3[CH2:26][CH2:27][O:28][CH2:29][CH3:30])[cH:31][cH:32][cH:33][cH:34]4)[CH2:19][CH2:20]2)[cH:11][cH:12]1)[OH:35]

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 2631-ButanolHCID 702EthanolHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 8857Ethyl AcetateHCID 45257628Bilastine Ester

Product 1

HCID 185460Bilastine

Sources & evidence

ORD record
ord-4c94f61c166140eb8056ddff054cce2f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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