Acetonitrile → HCID 11452206, compound

HRID 177995

Reaction equation

HRID 177995 reaction equation
[CH3:31][CH2:32][N:33]([CH2:34][CH3:35])[CH2:36][CH3:37].[CH3:38][C:39]#[N:40].[Cl:1][CH2:2][c:3]1[c:4]([CH3:9])[n:5][o:6][c:7]1[CH3:8].[o:10]1[c:11](-[c:15]2[n:16][n:17]3[c:18]([n:19][c:20]([N:24]4[CH2:25][CH2:26][NH:27][CH2:28][CH2:29]4)[n:21][c:22]3[NH2:23])[cH:30]2)[cH:12][cH:13][cH:14]1>>[CH2:2]([c:3]1[c:4]([CH3:9])[n:5][o:6][c:7]1[CH3:8])[N:27]1[CH2:26][CH2:25][N:24]([c:20]2[n:19][c:18]3[n:17]([n:16][c:15](-[c:11]4[o:10][cH:14][cH:13][cH:12]4)[cH:30]3)[c:22]([NH2:23])[n:21]2)[CH2:29][CH2:28]1

Participants

5

Reactant 4

HCID 6342AcetonitrileHCID 8471TriethylamineHCID 88246Isoxazole, 4-(chloromethyl)-3,5-dimethyl-HCID 69432521HCID 69432521, compound

Product 1

HCID 11452206HCID 11452206, compound

Sources & evidence

ORD record
ord-9030ddaaa89d46a6bccf18832e869353
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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