Acetone → 5-[(3-{[(1,1-Dimethylethyl)oxy]carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-2-pyrazinecarboxylic acid

HRID 294037Notes

Reaction equation

[CH3:34][C:35](=[O:36])[CH3:37].[CH3:3][O:4][C:5](=[O:6])[c:7]1[n:8][cH:9][c:10]([O:13][c:14]2[cH:15][c:16]3[c:17]([cH:30][cH:31]2)[CH2:18][CH2:19][N:20]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:21][CH2:22]3)[n:11][cH:12]1.[ClH:32].[Na+:2].[OH-:1].[OH2:33]>>[O:4]=[C:5]([OH:6])[c:7]1[n:8][cH:9][c:10]([O:13][c:14]2[cH:15][c:16]3[c:17]([cH:30][cH:31]2)[CH2:18][CH2:19][N:20]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:21][CH2:22]3)[n:11][cH:12]1

Participants

Reactant 6

HCID 180Acetone

HCID 313Hydrochloric Acid

HCID 923Sodium ion

HCID 961Hydroxide

HCID 962Water

HCID 589845771,1-Dimethylethyl 7-({5-[(methyloxy)carbonyl]-2-pyrazinyl}oxy)-1,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxylate

Product 1

HCID 574376215-[(3-{[(1,1-Dimethylethyl)oxy]carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy]-2-pyrazinecarboxylic acid

Sources & evidence

ORD record: ord-ad9b3e7f5442485d9f2c6ea0f05107ba
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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