Acetic Acid → HCID 75220127, compound

HRID 2346777Notes

Reaction equation

HRID 2346777 reaction equation
[C:52]([OH:53])(=[O:54])[CH3:55].[CH3:56][OH:57].[Cl:36][c:37]1[cH:38][cH:39][c:40]2[n:41]([n:42]1)[cH:43][cH:44][n:45]2.[Na+:50].[O-:46][C:47]([OH:48])=[O:49].[O:58]1[CH2:59][CH2:60][O:61][CH2:62][CH2:63]1.[OH2:51].[OH:1][C:2]([CH2:3][C:4]1([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:5][CH2:6][N:7]([CH:11]([CH3:12])[c:13]2[cH:14][cH:15][c:16]([B:19]3[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]3)[cH:17][cH:18]2)[C:8](=[O:10])[O:9]1)([CH3:34])[CH3:35]>>[OH:1][C:2]([CH2:3][C:4]1([c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:5][CH2:6][N:7]([CH:11]([CH3:12])[c:13]2[cH:14][cH:15][c:16](-[c:37]3[cH:38][cH:39][c:40]4[n:41]([n:42]3)[cH:43][cH:44][n:45]4)[cH:17][cH:18]2)[C:8](=[O:10])[O:9]1)([CH3:34])[CH3:35]

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 887MethanolHCID 923Sodium ionHCID 962WaterHCID 312751,4-DioxaneHCID 138828Imidazo(1,2-b)pyridazine, 6-chloro-HCID 670197526-(2-Hydroxy-2-methylpropyl)-6-phenyl-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one

Product 1

HCID 75220127HCID 75220127, compound

Sources & evidence

ORD record
ord-31f5ea44b2684d95ba644a284ebc7309
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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