Acetic Acid → Bilastine

HRID 149063Notes

Reaction equation

HRID 149063 reaction equation
[CH2:1]([CH3:2])[O:3][C:4]([C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][cH:10][c:11]([CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH:19]([c:22]3[n:23][c:24]4[c:25]([n:26]3[CH2:27][CH2:28][O:29][CH2:30][CH3:31])[cH:32][cH:33][cH:34][cH:35]4)[CH2:20][CH2:21]2)[cH:12][cH:13]1)=[O:36].[CH2:39]([OH:40])[CH3:41].[CH2:43]([OH:44])[CH2:45][CH2:46][CH3:47].[CH2:48]([O:49][C:50](=[O:51])[CH3:52])[CH3:53].[CH3:54][C:55](=[O:56])[OH:57].[Na+:38].[OH-:37].[OH2:42]>>[O:3]=[C:4]([C:5]([CH3:6])([CH3:7])[c:8]1[cH:9][cH:10][c:11]([CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH:19]([c:22]3[n:23][c:24]4[c:25]([n:26]3[CH2:27][CH2:28][O:29][CH2:30][CH3:31])[cH:32][cH:33][cH:34][cH:35]4)[CH2:20][CH2:21]2)[cH:12][cH:13]1)[OH:36]

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 2631-ButanolHCID 702EthanolHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 8857Ethyl AcetateHCID 66869688Ethyl 2-[4-(2-(4-(1-(2-ethoxyethyl)benzimidazole-2-yl)piperidine-1-yl)ethyl)phenyl]-2-methylpropanoate

Product 1

HCID 185460Bilastine

Sources & evidence

ORD record
ord-befa048764ad408d871f830f6e7f267e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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