Acetic Acid → HCID 178520460, compound

HRID 167333Notes

Reaction equation

HRID 167333 reaction equation
[CH3:83][C:84](=[O:85])[OH:86].[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][CH2:9][C:10](=[O:11])[NH:12][CH2:13][CH:14]2[CH2:15][c:16]3[c:17]([n:18]([C:21]([c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)([c:28]4[cH:29][cH:30][cH:31][cH:32][cH:33]4)[c:34]4[cH:35][cH:36][cH:37][cH:38][cH:39]4)[cH:19][n:20]3)[CH2:40][CH2:41]2)[cH:6][cH:7]1.[Cl:42][c:43]1[cH:44][cH:45][c:46]([CH2:47][CH2:48][C:49]([NH:50][CH2:51][CH:52]2[CH2:53][CH2:54][c:55]3[n:56][cH:57][n:58]([C:59]([c:60]4[cH:61][cH:62][cH:63][cH:64][cH:65]4)([c:66]4[cH:67][cH:68][cH:69][cH:70][cH:71]4)[c:72]4[cH:73][cH:74][cH:75][cH:76][cH:77]4)[c:78]3[CH2:79]2)=[O:80])[cH:81][cH:82]1.[OH2:87]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][CH2:9][C:10](=[O:11])[NH:12][CH2:13][CH:14]2[CH2:15][c:16]3[c:17]([nH:18][cH:19][n:20]3)[CH2:40][CH2:41]2)[cH:6][cH:7]1

Participants

5

Reactant 4

HCID 176Acetic AcidHCID 962WaterHCID 23512783HCID 23512783, compoundHCID 23512804HCID 23512804, compound

Product 1

HCID 178520460HCID 178520460, compound

Sources & evidence

ORD record
ord-3775c8b6415b41d3aecd38d126d5c8d4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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