Acetic Acid → p-Toluenesulfonic acid

HRID 2130700Notes

Reaction equation

HRID 2130700 reaction equation
[CH2:41]([CH3:42])[O:43][C:44]([CH:45]([NH2:46])[CH2:47][CH2:48][C:49](=[O:50])[O:51][CH2:52][CH3:53])=[O:54].[CH2:66]([Cl:67])[Cl:68].[CH3:23][N:24]1[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1.[CH3:70][C:71](=[O:72])[OH:73].[CH3:74][C:75]#[N:76].[CH3:77][N:78]([CH3:79])[CH:80]=[O:81].[Cl:30][c:31]1[n:32][n:33][n:34][c:35]([O:36][CH3:37])[c:38]1[O:39][CH3:40].[NH2:1][c:2]1[n:3][c:4](=[O:22])[c:5]2[c:6]([nH:7]1)[nH:8][cH:9][c:10]2[CH2:11][CH2:12][c:13]1[cH:14][cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]1.[OH2:69].[c:55]1([CH3:65])[cH:56][cH:57][c:58]([S:61](=[O:62])(=[O:63])[OH:64])[cH:59][cH:60]1>>[NH2:1][c:2]1[n:3][c:4](=[O:22])[c:5]2[c:6]([nH:7]1)[nH:8][cH:9][c:10]2[CH2:11][CH2:12][c:13]1[cH:14][cH:15][c:16]([C:17](=[O:19])[NH:46][CH:45]([C:44]([O:43][CH2:41][CH3:42])=[O:54])[CH2:47][CH2:48][C:49](=[O:50])[O:51][CH2:52][CH3:53])[cH:20][cH:21]1.[c:55]1([CH3:65])[cH:56][cH:57][c:58]([S:61](=[O:62])(=[O:63])[OH:64])[cH:59][cH:60]1

Participants

12

Reactant 10

HCID 176Acetic AcidHCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 6228DimethylformamideHCID 6342AcetonitrileHCID 6344DichloromethaneHCID 79724-MethylmorpholineHCID 408343Diethyl 2-aminopentanedioateHCID 220356154-Chloro-5,6-dimethoxytriazineHCID 178508847HCID 178508847, compound

Product 2

HCID 6101p-Toluenesulfonic acidHCID 178471629HCID 178471629, compound

Sources & evidence

ORD record
ord-24dfeb7a83f84c519f93bdf24067a69f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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