Acetate → 2-Methyl-4-(5-methyl-3-phenyl-isoxazol-4-yl)-but-3-yn-2-ol

HRID 287235

Reaction equation

HRID 287235 reaction equation
[CH3:43][CH2:44][N:45]([CH2:46][CH3:47])[CH2:48][CH3:49].[CH3:50][C:51]([CH3:52])([C:53]#[CH:54])[OH:55].[CH3:57][N:58]([CH3:59])[CH:60]=[O:61].[I-:56].[I:1][c:2]1[c:3](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:4][o:5][c:6]1[CH3:7].[O-:63][C:64]([CH3:65])=[O:66].[O-:67][C:68]([CH3:69])=[O:70].[Pd+2:62].[c:14]1([P:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][CH2:23][CH2:24][P:25]([c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[cH:38][cH:39][cH:40][cH:41][cH:42]1>>[c:2]1([C:54]#[C:53][C:51]([CH3:50])([CH3:52])[OH:55])[c:3](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:4][o:5][c:6]1[CH3:7]

Participants

9

Reactant 8

HCID 175Acetate2×HCID 6228DimethylformamideHCID 82582-Methyl-3-butyn-2-olHCID 8471TriethylamineHCID 30165Iodide IonHCID 812191,3-Bis(diphenylphosphino)propaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27761504-Iodo-5-methyl-3-phenylisoxazole

Product 1

HCID 688532502-Methyl-4-(5-methyl-3-phenyl-isoxazol-4-yl)-but-3-yn-2-ol

Sources & evidence

ORD record
ord-5fa1facdb8fc4f4e99086295a79cf97b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Linked notes

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