Sodium ion → 8-(2,4-Dimethylphenyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one

HRID 137253Notes

Reaction equation

HRID 137253 reaction equation
[Br:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:11]1[O:10][CH:9]([CH3:12])[C:8](=[O:13])[NH:7]2.[CH3:14][c:15]1[c:16]([B:22]([OH:23])[OH:24])[cH:17][cH:18][c:19]([CH3:21])[cH:20]1.[CH3:31][O:32][CH2:33][CH2:34][O:35][CH3:36].[Na+:25].[Na+:26].[O-:27][C:28](=[O:29])[O-:30].[OH2:37].[cH:38]1[cH:39][cH:40][c:41]([P:42]([Pd:43]([P:44]([c:45]2[cH:46][cH:47][cH:48][cH:49][cH:50]2)([c:51]2[cH:52][cH:53][cH:54][cH:55][cH:56]2)[c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)([P:63]([c:64]2[cH:65][cH:66][cH:67][cH:68][cH:69]2)([c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)[c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)[P:82]([c:83]2[cH:84][cH:85][cH:86][cH:87][cH:88]2)([c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)[c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[c:107]2[cH:108][cH:109][cH:110][cH:111][cH:112]2)[cH:113][cH:114]1>>[c:2]1(-[c:16]2[c:15]([CH3:14])[cH:20][c:19]([CH3:21])[cH:18][cH:17]2)[cH:3][cH:4][cH:5][c:6]2[c:11]1[O:10][CH:9]([CH3:12])[C:8](=[O:13])[NH:7]2

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 4198739(2,4-Dimethylphenyl)boronic acidHCID 672673248-Bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-oneHCID 178420554HCID 178420554, compound

Product 1

HCID 589385588-(2,4-Dimethylphenyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one

Sources & evidence

ORD record
ord-3a6fe8585bbe4cf488353e203d8bc4bb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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