Hydrochloric Acid → Hydrochloric Acid

HRID 697168Notes

Reaction equation

HRID 697168 reaction equation
[C:28]([CH2:29][C:30](=[O:31])[O-:32])([O:33][CH2:34][CH3:35])=[O:36].[CH2:41]1[O:42][CH2:43][CH2:44][CH2:45]1.[CH:1]1=[N:2][CH2:3][CH2:4][c:5]2[c:6](-[c:11]3[n:12][o:13][c:14](-[c:16]4[cH:17][cH:18][c:19]([O:24][CH:25]([CH3:26])[CH3:27])[c:20]([C:21]#[N:22])[cH:23]4)[n:15]3)[cH:7][cH:8][cH:9][c:10]21.[ClH:40].[Li+:38].[OH-:37].[OH2:39]>>[CH:1]1([CH2:29][C:30](=[O:31])[OH:32])[NH:2][CH2:3][CH2:4][c:5]2[c:6](-[c:11]3[n:12][o:13][c:14](-[c:16]4[cH:17][cH:18][c:19]([O:24][CH:25]([CH3:26])[CH3:27])[c:20]([C:21]#[N:22])[cH:23]4)[n:15]3)[cH:7][cH:8][cH:9][c:10]21.[ClH:40]

Participants

9

Reactant 7

HCID 313Hydrochloric AcidHCID 961HydroxideHCID 962WaterHCID 8028TetrahydrofuranHCID 28486Lithium ionHCID 3595298Propanedioic acid, monoethyl esterHCID 595910795-[3-(3,4-Dihydro-5-isoquinolinyl)-1,2,4-oxadiazol-5-yl]-2-[(1-methylethyl)oxy]benzonitrile

Product 2

HCID 313Hydrochloric AcidHCID 441293732-[5-[5-(3-Cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

Sources & evidence

ORD record
ord-51503c8acc8d41bca2f88657584789b6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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