Acetic Acid → Acetic Acid

HRID 89752

Reaction equation

HRID 89752 reaction equation
[C:16]([CH3:17])(=[O:18])[OH:19].[CH3:41][CH:42]([CH3:43])[CH2:44][C:45](=[O:46])[CH3:47].[Cl:1][CH2:2][CH2:3][n:4]1[c:5](=[O:15])[nH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[c:13]1=[O:14].[F:20][c:21]1[cH:22][cH:23][c:24]([CH:27]([OH:28])[CH:29]2[CH2:30][CH2:31][NH:32][CH2:33][CH2:34]2)[cH:25][cH:26]1.[Na+:35].[Na+:36].[O-:37][C:38](=[O:39])[O-:40]>>[C:16]([CH3:17])(=[O:18])[OH:19].[CH2:2]([CH2:3][n:4]1[c:5](=[O:15])[nH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[c:13]1=[O:14])[N:32]1[CH2:31][CH2:30][CH:29]([CH:27]([c:24]2[cH:23][cH:22][c:21]([F:20])[cH:26][cH:25]2)[OH:28])[CH2:34][CH2:33]1

Participants

8

Reactant 6

HCID 176Acetic AcidHCID 923Sodium ion2×HCID 7909Methyl Isobutyl KetoneHCID 19660Carbonate IonHCID 787663-(2-chloroethyl)(1H,3H)quinazoline-2,4-dioneHCID 4778266(4-Fluorophenyl)(piperidin-4-yl)methanol

Product 2

HCID 176Acetic AcidHCID 1563943-(2-(4-((4-Fluorophenyl)hydroxymethyl)-1-piperidinyl)ethyl)-2,4(1H,3H)-quinazolinedione

Sources & evidence

ORD record
ord-74eee675391c4357bc054440314b634b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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