Acetone → HCID 12019498, compound

HRID 196127Notes

Reaction equation

HRID 196127 reaction equation
[C:58](=[O:59])([O-:60])[OH:61].[CH3:47][CH2:48][N:49]([CH2:50][CH3:51])[CH2:52][CH3:53].[CH3:54][C:55](=[O:56])[CH3:57].[CH:3]1([CH2:6][N:7]([CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[CH3:14])[CH2:4][CH2:5]1.[ClH:1].[ClH:2].[F:15][C:16]([c:17]1[cH:18][c:19]([CH2:27][CH2:28][N:29]([C:30]([CH:31]([c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[O:38][S:39]([CH3:40])(=[O:41])=[O:42])=[O:43])[CH3:44])[cH:20][c:21]([C:23]([F:24])([F:25])[F:26])[cH:22]1)([F:45])[F:46].[Na+:62]>>[CH:3]1([CH2:6][N:7]([CH:8]2[CH2:9][CH2:10][N:11]([CH:31]([C:30]([N:29]([CH2:28][CH2:27][c:19]3[cH:18][c:17]([C:16]([F:15])([F:45])[F:46])[cH:22][c:21]([C:23]([F:24])([F:25])[F:26])[cH:20]3)[CH3:44])=[O:43])[c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[CH2:12][CH2:13]2)[CH3:14])[CH2:4][CH2:5]1

Participants

8

Reactant 7

HCID 180AcetoneHCID 313Hydrochloric Acid2×HCID 769Bicarbonate IonHCID 923Sodium ionHCID 8471TriethylamineHCID 12019500HCID 12019500, compoundHCID 12019502HCID 12019502, compound

Product 1

HCID 12019498HCID 12019498, compound

Sources & evidence

ORD record
ord-554d211d16694bc4b40f9dd4cd0cbfce
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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