4-Phenylbutyric Acid → HCID 57647126, compound

HRID 1215191Notes

Reaction equation

HRID 1215191 reaction equation
[CH:61]([N:62]([CH2:63][CH3:64])[CH:65]([CH3:66])[CH3:67])([CH3:68])[CH3:69].[F:1][C:2]([c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][N:9]([c:12]3[cH:13][cH:14][c:15]([NH2:18])[cH:16][n:17]3)[CH2:10][CH2:11]2)[cH:19][cH:20][cH:21][cH:22]1)([F:23])[F:24].[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43].[c:25]1([CH2:31][CH2:32][CH2:33][C:34](=[O:35])[OH:36])[cH:26][cH:27][cH:28][cH:29][cH:30]1.[n:44]1([O:45][C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]([CH3:51])[CH3:52])[c:53]2[n:54][cH:55][cH:56][cH:57][c:58]2[n:59][n:60]1>>[F:1][C:2]([c:3]1[c:4]([O:5][CH:6]2[CH2:7][CH2:8][N:9]([c:12]3[cH:13][cH:14][c:15]([NH:18][C:34]([CH2:33][CH2:32][CH2:31][c:25]4[cH:26][cH:27][cH:28][cH:29][cH:30]4)=[O:35])[cH:16][n:17]3)[CH2:10][CH2:11]2)[cH:19][cH:20][cH:21][cH:22]1)([F:23])[F:24]

Participants

7

Reactant 6

HCID 47754-Phenylbutyric AcidHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 68508869HCID 68508869, compound

Product 1

HCID 57647126HCID 57647126, compound

Sources & evidence

ORD record
ord-0938661de11e47dc9cdad7c4f03db126
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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