Acetic Acid → HCID 178509781, compound

HRID 1226049Notes

Reaction equation

HRID 1226049 reaction equation
[CH3:79][C:80](=[O:81])[OH:82].[OH2:83].[c:1]1([C:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:28]2)([n:8]2[cH:9][n:10][c:11]3[c:12]2[CH2:13][CH2:14][CH:15]([CH2:17][O:18][CH2:19][c:20]2[cH:21][c:22]([C:23]#[N:24])[cH:25][cH:26][cH:27]2)[CH2:16]3)[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36][cH:37][cH:38][cH:39]1.[c:40]1([C:41]([c:42]2[cH:43][cH:44][cH:45][cH:46][cH:47]2)([c:48]2[cH:49][cH:50][cH:51][cH:52][cH:53]2)[n:54]2[c:55]3[c:71]([n:72][cH:73]2)[CH2:70][CH2:69][CH:57]([CH2:58][O:59][CH2:60][c:61]2[cH:62][c:63]([C:67]#[N:68])[cH:64][cH:65][cH:66]2)[CH2:56]3)[cH:74][cH:75][cH:76][cH:77][cH:78]1>>[nH:8]1[cH:9][n:10][c:11]2[c:12]1[CH2:13][CH2:14][CH:15]([CH2:17][O:18][CH2:19][c:20]1[cH:21][c:22]([C:23]#[N:24])[cH:25][cH:26][cH:27]1)[CH2:16]2

Participants

5

Reactant 4

HCID 176Acetic AcidHCID 962WaterHCID 23001224HCID 23001224, compoundHCID 23001248HCID 23001248, compound

Product 1

HCID 178509781HCID 178509781, compound

Sources & evidence

ORD record
ord-a0f1fb927d39404e875899b53393d977
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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