1-Butanol → HCID 46897183, compound

HRID 205696Notes

Reaction equation

HRID 205696 reaction equation
[C:53](=[O:54])([O-:55])[OH:56].[CH2:58]([OH:59])[CH2:60][CH2:61][CH3:62].[CH3:2][O:3][c:4]1[cH:5][c:6]([CH3:37])[c:7]([S:11](=[O:12])(=[O:13])[N:14]2[CH2:15][CH2:16][CH2:17][c:18]3[cH:19][cH:20][c:21]([CH2:24][C:25](=[O:26])[N:27]4[CH2:28][CH2:29][C:30]5([CH2:31][CH2:32][NH:33][CH2:34]5)[CH2:35][CH2:36]4)[cH:22][c:23]32)[c:8]([CH3:10])[cH:9]1.[CH3:46][CH2:47][N:48]([CH2:49][CH3:50])[CH2:51][CH3:52].[CH3:63][CH2:64][O:65][C:66](=[O:67])[CH3:68].[Cl-:38].[Cl:39][c:40]1[cH:41][cH:42][nH+:43][cH:44][cH:45]1.[ClH:1].[Na+:57]>>[CH3:2][O:3][c:4]1[cH:5][c:6]([CH3:37])[c:7]([S:11](=[O:12])(=[O:13])[N:14]2[CH2:15][CH2:16][CH2:17][c:18]3[cH:19][cH:20][c:21]([CH2:24][C:25](=[O:26])[N:27]4[CH2:28][CH2:29][C:30]5([CH2:31][CH2:32][N:33]([c:40]6[cH:41][cH:42][n:43][cH:44][cH:45]6)[CH2:34]5)[CH2:35][CH2:36]4)[cH:22][c:23]32)[c:8]([CH3:10])[cH:9]1

Participants

10

Reactant 9

HCID 2631-ButanolHCID 312ChlorideHCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 45943764-Chloropyridin-1-iumHCID 59483852HCID 59483852, compound

Product 1

HCID 46897183HCID 46897183, compound

Sources & evidence

ORD record
ord-c84c27fd093f486cb3d864ebfb557295
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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