Acetic Acid → HCID 178462473, compound

HRID 199483Notes

Reaction equation

HRID 199483 reaction equation
[C:31]([OH:32])(=[O:33])[CH3:34].[C:35]([O:36][BH-:37]([O:38][C:39](=[O:40])[CH3:41])[O:42][C:43](=[O:44])[CH3:45])(=[O:46])[CH3:47].[CH:28]([CH3:29])=[O:30].[Cl:49][CH:50]([Cl:51])[CH3:52].[N:1]1([c:9]2[cH:10][cH:11][c:12](-[c:15]3[cH:16][cH:17][c:18](-[n:21]4[n:22][cH:23][cH:24][cH:25][c:26]4=[O:27])[cH:19][cH:20]3)[cH:13][cH:14]2)[CH:2]2[CH:3]([CH2:4][CH2:5]1)[CH2:6][NH:7][CH2:8]2.[Na+:48].[Na+:57].[O-:53][C:54]([OH:55])=[O:56]>>[N:1]1([c:9]2[cH:10][cH:11][c:12](-[c:15]3[cH:16][cH:17][c:18](-[n:21]4[n:22][cH:23][cH:24][cH:25][c:26]4=[O:27])[cH:19][cH:20]3)[cH:13][cH:14]2)[CH:2]2[CH:3]([CH2:4][CH2:5]1)[CH2:6][N:7]([CH2:28][CH3:29])[CH2:8]2

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 177AcetaldehydeHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 63651,1-DichloroethaneHCID 2724942TriacetoxyborohydrideHCID 178516256HCID 178516256, compound

Product 1

HCID 178462473HCID 178462473, compound

Sources & evidence

ORD record
ord-18845f56bd254d039d888f671e2aeb2b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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