Potassium Cation → 2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-8-ol

HRID 1573958Notes

Reaction equation

HRID 1573958 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7][c:8](-[c:14]3[n:15]([CH:19]([CH3:20])[CH3:21])[n:16][cH:17][n:18]3)[cH:9][n:10]1[CH2:11][CH2:12][O:13]2.[C:24]([P:25]([C:26]([CH3:27])([CH3:28])[CH3:29])[c:30]1[cH:31][cH:32][cH:33][cH:34][c:35]1-[c:36]1[c:37]([CH:38]([CH3:39])[CH3:40])[cH:41][c:42]([CH:43]([CH3:44])[CH3:45])[cH:46][c:47]1[CH:48]([CH3:49])[CH3:50])([CH3:51])([CH3:52])[CH3:53].[K+:55].[O:101]=[C:102]([CH:103]=[CH:104][c:105]1[cH:106][cH:107][cH:108][cH:109][cH:110]1)[CH:111]=[CH:112][c:113]1[cH:114][cH:115][cH:116][cH:117][cH:118]1.[O:56]1[CH2:57][CH2:58][O:59][CH2:60][CH2:61]1.[O:65]=[C:66]([CH:67]=[CH:68][c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1)[CH:75]=[CH:76][c:77]1[cH:78][cH:79][cH:80][cH:81][cH:82]1.[O:83]=[C:84]([CH:85]=[CH:86][c:87]1[cH:88][cH:89][cH:90][cH:91][cH:92]1)[CH:93]=[CH:94][c:95]1[cH:96][cH:97][cH:98][cH:99][cH:100]1.[OH-:54].[OH2:62].[Pd:63].[Pd:64]>>[c:2]1([OH:54])[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7][c:8](-[c:14]3[n:15]([CH:19]([CH3:20])[CH3:21])[n:16][cH:17][n:18]3)[cH:9][n:10]1[CH2:11][CH2:12][O:13]2

Participants

9

Reactant 8

HCID 813Potassium CationHCID 961HydroxideHCID 962WaterHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 11618717Di-tert-butyl(2',4',6'-tris(propan-2-yl)-(1,1'-biphenyl)-2-yl)phosphaneHCID 582043138-bromo-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene

Product 1

HCID 1360309202-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulen-8-ol

Sources & evidence

ORD record
ord-94e74fb19f954f138ae715d6980bb43d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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