Bicarbonate Ion → 2-(4-(2,2-Dimethyl-1,3-dioxan-5-yl)methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl-1H-benzimidazole

HRID 312465Notes

Reaction equation

HRID 312465 reaction equation
[C:50]([OH:51])(=[O:52])[O-:53].[CH3:1][C:2]1([CH3:29])[O:3][CH2:4][CH:5]([CH2:8][O:9][c:10]2[c:11]([CH3:28])[c:12]([CH2:17][S:18][c:19]3[n:20][c:21]4[c:22]([nH:23]3)[cH:24][cH:25][cH:26][cH:27]4)[n:13][cH:14][c:15]2[CH3:16])[CH2:6][O:7]1.[CH3:55][CH:56]([CH3:57])[O-:58].[CH3:60][CH:61]([CH3:62])[O-:63].[CH3:64][CH:65]([CH3:66])[O-:67].[CH3:68][CH:69]([CH3:70])[O-:71].[CH3:72][c:73]1[cH:74][cH:75][cH:76][cH:77][cH:78]1.[CH:30]([N:31]([CH2:32][CH3:33])[CH:34]([CH3:35])[CH3:36])([CH3:37])[CH3:38].[Na+:54].[O-:39][OH:40].[Ti+4:59].[c:41]1([CH:42]([CH3:43])[CH3:44])[cH:45][cH:46][cH:47][cH:48][cH:49]1>>[CH3:1][C:2]1([CH3:29])[O:3][CH2:4][CH:5]([CH2:8][O:9][c:10]2[c:11]([CH3:28])[c:12]([CH2:17][S:18]([c:19]3[nH:20][c:21]4[c:22]([n:23]3)[cH:24][cH:25][cH:26][cH:27]4)=[O:51])[n:13][cH:14][c:15]2[CH3:16])[CH2:6][O:7]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 1140TolueneHCID 7406CumeneHCID 18500Perhydroxyl radicalHCID 81531DiisopropylethylamineHCID 114942Titanium cation (4+)HCID 3260420Isopropanolate4×HCID 248807801H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]-

Product 1

HCID 120032122-(4-(2,2-Dimethyl-1,3-dioxan-5-yl)methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl-1H-benzimidazole

Sources & evidence

ORD record
ord-1a8e77cdb8de4c81bf8fe4764d74a527
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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