Acetate → Methyl 4-(2-fluoro-4-(methylthio)phenylamino)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylate

HRID 144499Notes

Reaction equation

HRID 144499 reaction equation
[C:70](=[O:71])([O-:72])[O-:73].[CH3:78][c:79]1[cH:80][cH:81][cH:82][cH:83][cH:84]1.[CH3:85][CH2:86][O:87][C:88]([CH3:89])=[O:90].[Cl:1][c:2]1[c:3]([C:10](=[O:11])[O:12][CH3:13])[n:4][n:5]([CH3:9])[c:6](=[O:8])[cH:7]1.[Cs+:74].[Cs+:75].[F:14][c:15]1[c:16]([NH2:17])[cH:18][cH:19][c:20]([S:22][CH3:23])[cH:21]1.[N:76]#[N:77].[O-:92][C:93]([CH3:94])=[O:95].[O-:96][C:97]([CH3:98])=[O:99].[Pd+2:91].[cH:24]1[cH:25][cH:26][c:27]([P:28]([c:29]2[cH:30][cH:31][c:32]3[c:33]([cH:34][cH:35][cH:36][cH:37]3)[c:38]2-[c:39]2[c:40]3[c:41]([cH:42][cH:43][cH:44][cH:45]3)[cH:46][cH:47][c:48]2[P:49]([c:50]2[cH:51][cH:52][cH:53][cH:54][cH:55]2)[c:56]2[cH:57][cH:58][cH:59][cH:60][cH:61]2)[c:62]2[cH:63][cH:64][cH:65][cH:66][cH:67]2)[cH:68][cH:69]1>>[c:2]1([NH:17][c:16]2[c:15]([F:14])[cH:21][c:20]([S:22][CH3:23])[cH:19][cH:18]2)[c:3]([C:10](=[O:11])[O:12][CH3:13])[n:4][n:5]([CH3:9])[c:6](=[O:8])[cH:7]1

Participants

11

Reactant 10

HCID 175Acetate2×HCID 947NitrogenHCID 1140TolueneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 634876Binap, (A+-)-HCID 220256172-Fluoro-4-(methylsulfanyl)anilineHCID 57886211Methyl 4-chloro-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylate

Product 1

HCID 66673411Methyl 4-(2-fluoro-4-(methylthio)phenylamino)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylate

Sources & evidence

ORD record
ord-b8a4978f4b214d51a5e4f6e00f0fb755
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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