Acetic Acid → HCID 25015937, compound

HRID 1565308Notes

Reaction equation

HRID 1565308 reaction equation
[C:32](#[N:33])[c:34]1[cH:35][cH:36][c:37]([CH:38]=[O:39])[cH:40][cH:41]1.[CH2:27]1[O:28][CH2:29][CH2:30][CH2:31]1.[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH3:53].[CH3:54][C:55](=[O:56])[OH:57].[ClH:1].[NH2:2][N:3]1[C:4](=[O:26])[N:5]([CH2:16][CH2:17][c:18]2[cH:19][cH:20][c:21]([O:24][CH3:25])[cH:22][cH:23]2)[CH:6]([c:8]2[cH:9][c:10]([CH3:15])[c:11]([CH3:14])[cH:12][cH:13]2)[CH2:7]1.[Na+:46].[O-:42][C:43]([OH:44])=[O:45].[OH2:47]>>[NH:2]([N:3]1[C:4](=[O:26])[N:5]([CH2:16][CH2:17][c:18]2[cH:19][cH:20][c:21]([O:24][CH3:25])[cH:22][cH:23]2)[CH:6]([c:8]2[cH:9][c:10]([CH3:15])[c:11]([CH3:14])[cH:12][cH:13]2)[CH2:7]1)[CH2:38][c:37]1[cH:36][cH:35][c:34]([C:32]#[N:33])[cH:41][cH:40]1

Participants

10

Reactant 9

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 660424-CyanobenzaldehydeHCID 25017227HCID 25017227, compound

Product 1

HCID 25015937HCID 25015937, compound

Sources & evidence

ORD record
ord-dbc381e841a44927925b0a38378eab66
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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