Potassium Cation → Methyl 4-(3,5-dimethylisoxazol-4-yl)-3-methylbenzoate

HRID 179099Notes

Reaction equation

HRID 179099 reaction equation
[Br:1][c:2]1[c:3]([CH3:12])[cH:4][c:5]([C:6](=[O:7])[O:8][CH3:9])[cH:10][cH:11]1.[C:49](=[O:50])([O-:51])[O-:52].[CH3:13][O:14][c:15]1[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21][c:22]1-[c:23]1[cH:24][cH:25][c:26]([C:27]([OH:28])=[O:29])[cH:30][c:31]1[CH3:32].[CH3:33][c:34]1[n:35][o:36][c:37]([CH3:48])[c:38]1[B:39]1[O:40][C:41]([CH3:42])([CH3:43])[C:44]([CH3:45])([CH3:46])[O:47]1.[CH3:55][c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1.[CH3:62][CH2:63][O:64][C:65]([CH3:66])=[O:67].[K+:53].[K+:54].[OH2:145].[cH:68]1[cH:69][cH:70][c:71]([P:72]([Pd:73]([P:74]([c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)([c:81]2[cH:82][cH:83][cH:84][cH:85][cH:86]2)[c:87]2[cH:88][cH:89][cH:90][cH:91][cH:92]2)([P:93]([c:94]2[cH:95][cH:96][cH:97][cH:98][cH:99]2)([c:100]2[cH:101][cH:102][cH:103][cH:104][cH:105]2)[c:106]2[cH:107][cH:108][cH:109][cH:110][cH:111]2)[P:112]([c:113]2[cH:114][cH:115][cH:116][cH:117][cH:118]2)([c:119]2[cH:120][cH:121][cH:122][cH:123][cH:124]2)[c:125]2[cH:126][cH:127][cH:128][cH:129][cH:130]2)([c:131]2[cH:132][cH:133][cH:134][cH:135][cH:136]2)[c:137]2[cH:138][cH:139][cH:140][cH:141][cH:142]2)[cH:143][cH:144]1>>[c:2]1(-[c:38]2[c:34]([CH3:33])[n:35][o:36][c:37]2[CH3:48])[c:3]([CH3:12])[cH:4][c:5]([C:6](=[O:7])[O:8][CH3:9])[cH:10][cH:11]1

Participants

10

Reactant 9

HCID 813Potassium Cation2×HCID 962WaterHCID 1140TolueneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 27586563,5-Dimethylisoxazole-4-boronic acid pinacol esterHCID 3294148Methyl 4-bromo-3-methylbenzoateHCID 532272044-(2,4-Dimethoxyphenyl)-3-methylbenzoic acidHCID 178420554HCID 178420554, compound

Product 1

HCID 67528922Methyl 4-(3,5-dimethylisoxazol-4-yl)-3-methylbenzoate

Sources & evidence

ORD record
ord-c532e8d349884df0b820f9ba7eb301b4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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