Hydrochloric Acid → Hydrochloric Acid

HRID 1204083Notes

Reaction equation

HRID 1204083 reaction equation
[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([c:19]3[cH:20][c:21]4[c:22]([cH:30][cH:31]3)[O:23][C:24]([CH3:28])([CH3:29])[O:25][C:26]4=[O:27])[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH3:37])[cH:38][cH:39]2)[cH:9][cH:10]1.[CH3:43][CH2:44][OH:45].[ClH:42].[Na+:41].[OH-:40].[OH2:46]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[cH:6][cH:7][c:8]([C:11]#[C:12][c:13]2[cH:14][cH:15][c:16]([CH2:17][N:18]([c:19]3[cH:20][c:21]([C:26](=[O:25])[OH:27])[c:22]([OH:23])[cH:30][cH:31]3)[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH3:37])[cH:38][cH:39]2)[cH:9][cH:10]1.[ClH:42]

Participants

8

Reactant 6

HCID 313Hydrochloric AcidHCID 702EthanolHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 575545156-[{4-[(4-butylphenyl)ethynyl]benzyl}(hexyl)amino]-2,2-dimethyl-4H-1,3-benzodioxin-4-one

Product 2

HCID 313Hydrochloric AcidHCID 114972825-((4-((4-Butylphenyl)ethynyl)benzyl)(hexyl)amino)-2-hydroxybenzoic acid

Sources & evidence

ORD record
ord-c5f2e2a8b2974e85a93d0727fc5609c4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

Loading…