Acetic Acid → HCID 5330058, compound

HRID 181017Notes

Reaction equation

HRID 181017 reaction equation
[C:38]([O:39][BH-:40]([O:41][C:42](=[O:43])[CH3:44])[O:45][C:46](=[O:47])[CH3:48])(=[O:49])[CH3:50].[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:6][CH2:7]1.[CH3:52][C:53](=[O:54])[OH:55].[CH3:59][N:60]([CH3:61])[CH:62]=[O:63].[Cl:56][CH2:57][Cl:58].[Cl:8][c:9]1[c:10]([NH:18][c:19]2[c:20]3[c:21]([n:22][cH:23][c:24]2[C:25]#[N:26])[cH:27][c:28](-[c:30]2[cH:31][cH:32][c:33]([CH:36]=[O:37])[cH:34][cH:35]2)[s:29]3)[cH:11][c:12]([O:16][CH3:17])[c:13]([Cl:15])[cH:14]1.[Na+:51]>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([CH2:36][c:33]2[cH:32][cH:31][c:30](-[c:28]3[cH:27][c:21]4[c:20]([c:19]([NH:18][c:10]5[c:9]([Cl:8])[cH:14][c:13]([Cl:15])[c:12]([O:16][CH3:17])[cH:11]5)[c:24]([C:25]#[N:26])[cH:23][n:22]4)[s:29]3)[cH:35][cH:34]2)[CH2:6][CH2:7]1

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 923Sodium ionHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 531671-MethylpiperazineHCID 2724942TriacetoxyborohydrideHCID 10343928HCID 10343928, compound

Product 1

HCID 5330058HCID 5330058, compound

Sources & evidence

ORD record
ord-9b0985d6e58d419fad6b0a2783536284
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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