Nicotinic Acid → HCID 49801699, compound

HRID 181477Notes

Reaction equation

HRID 181477 reaction equation
[CH3:69][N:70]1[CH2:71][CH2:72][CH2:73][C:74]1=[O:75].[CH:60]([N:61]([CH2:62][CH3:63])[CH:64]([CH3:65])[CH3:66])([CH3:67])[CH3:68].[NH2:1][c:2]1[cH:3][c:4]([NH:8][c:9]2[n:10][cH:11][c:12]([C:24](=[O:25])[NH2:26])[c:13]([NH:15][CH2:16][c:17]3[c:18]([F:23])[cH:19][cH:20][cH:21][cH:22]3)[n:14]2)[cH:5][cH:6][cH:7]1.[OH:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][cH:33][n:34][cH:35]1.[P-:36]([F:37])([F:38])([F:39])([F:40])([F:41])[F:42].[n:43]1([O:44][C:45]([N:46]([CH3:47])[CH3:48])=[N+:49]([CH3:50])[CH3:51])[c:52]2[n:53][cH:54][cH:55][cH:56][c:57]2[n:58][n:59]1>>[NH:1]([c:2]1[cH:3][c:4]([NH:8][c:9]2[n:10][cH:11][c:12]([C:24](=[O:25])[NH2:26])[c:13]([NH:15][CH2:16][c:17]3[c:18]([F:23])[cH:19][cH:20][cH:21][cH:22]3)[n:14]2)[cH:5][cH:6][cH:7]1)[C:28](=[O:27])[c:30]1[cH:31][cH:32][cH:33][n:34][cH:35]1

Participants

7

Reactant 6

HCID 938Nicotinic AcidHCID 9886HexafluorophosphateHCID 13387N-methyl-2-pyrrolidoneHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 66841344HCID 66841344, compound

Product 1

HCID 49801699HCID 49801699, compound

Sources & evidence

ORD record
ord-81778a15bb2b47d494a062e558a0112f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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