Acetic Acid → HCID 5330061, compound

HRID 161696Notes

Reaction equation

HRID 161696 reaction equation
[C:40]([O:41][BH-:42]([O:43][C:44](=[O:45])[CH3:46])[O:47][C:48](=[O:49])[CH3:50])(=[O:51])[CH3:52].[CH3:54][C:55](=[O:56])[OH:57].[CH3:61][N:62]([CH3:63])[CH:64]=[O:65].[Cl:10][c:11]1[c:12]([NH:20][c:21]2[c:22]3[c:23]([n:24][cH:25][c:26]2[C:27]#[N:28])[cH:29][c:30](-[c:32]2[cH:33][cH:34][c:35]([CH:38]=[O:39])[cH:36][cH:37]2)[s:31]3)[cH:13][c:14]([O:18][CH3:19])[c:15]([Cl:17])[cH:16]1.[Cl:58][CH2:59][Cl:60].[Na+:53].[OH:1][CH2:2][CH2:3][N:4]1[CH2:5][CH2:6][NH:7][CH2:8][CH2:9]1>>[OH:1][CH2:2][CH2:3][N:4]1[CH2:5][CH2:6][N:7]([CH2:38][c:35]2[cH:34][cH:33][c:32](-[c:30]3[cH:29][c:23]4[c:22]([c:21]([NH:20][c:12]5[c:11]([Cl:10])[cH:16][c:15]([Cl:17])[c:14]([O:18][CH3:19])[cH:13]5)[c:26]([C:27]#[N:28])[cH:25][n:24]4)[s:31]3)[cH:37][cH:36]2)[CH2:8][CH2:9]1

Participants

8

Reactant 7

HCID 176Acetic AcidHCID 923Sodium ionHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 76771-(2-Hydroxyethyl)piperazineHCID 2724942TriacetoxyborohydrideHCID 10343928HCID 10343928, compound

Product 1

HCID 5330061HCID 5330061, compound

Sources & evidence

ORD record
ord-a699e1217c0848daa5d182c453906b23
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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