Benzoic Acid → HCID 16666645, compound

HRID 1135612Notes

Reaction equation

HRID 1135612 reaction equation
[CH3:54][N:55]([c:56]1[cH:57][cH:58][n:59][cH:60][cH:61]1)[CH3:62].[CH3:68][S:69]([CH3:70])=[O:71].[NH2:10][c:11]1[cH:12][cH:13][c:14](-[c:16]2[n:17][c:18]([NH:22][c:23]3[cH:24][c:25]([CH3:29])[cH:26][cH:27][cH:28]3)[n:19][cH:20][cH:21]2)[s:15]1.[O:63]=[CH:64][N:65]([CH3:66])[CH3:67].[OH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1.[P-:30]([F:31])([F:32])([F:33])([F:34])([F:35])[F:36].[n:37]1([O:38][C:39]([N:40]([CH3:41])[CH3:42])=[N+:43]([CH3:44])[CH3:45])[c:46]2[n:47][cH:48][cH:49][cH:50][c:51]2[n:52][n:53]1>>[C:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[NH:10][c:11]1[cH:12][cH:13][c:14](-[c:16]2[n:17][c:18]([NH:22][c:23]3[cH:24][c:25]([CH3:29])[cH:26][cH:27][cH:28]3)[n:19][cH:20][cH:21]2)[s:15]1

Participants

8

Reactant 7

HCID 243Benzoic AcidHCID 679Dimethyl SulfoxideHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 142844-(Dimethylamino)pyridineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 59468418HCID 59468418, compound

Product 1

HCID 16666645HCID 16666645, compound

Sources & evidence

ORD record
ord-7d95e5b57d224e50a508b3bfe744a091
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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