Bicarbonate Ion → 2-(((3-methyl-4-(1,5,9-trioxaspiro[5.5]undec-3-ylmethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole

HRID 89762

Reaction equation

HRID 89762 reaction equation
[C:52]([OH:53])(=[O:54])[O-:55].[CH3:1][c:2]1[c:3]([CH2:21][S:22][c:23]2[n:24][c:25]3[c:26]([nH:27]2)[cH:28][cH:29][cH:30][cH:31]3)[n:4][cH:5][cH:6][c:7]1[O:8][CH2:9][CH:10]1[CH2:11][O:12][C:13]2([O:14][CH2:15]1)[CH2:16][CH2:17][O:18][CH2:19][CH2:20]2.[CH3:57][CH:58]([CH3:59])[O-:60].[CH3:62][CH:63]([CH3:64])[O-:65].[CH3:66][CH:67]([CH3:68])[O-:69].[CH3:70][CH:71]([CH3:72])[O-:73].[CH3:74][c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1.[CH:32]([N:33]([CH2:34][CH3:35])[CH:36]([CH3:37])[CH3:38])([CH3:39])[CH3:40].[Na+:56].[O-:41][OH:42].[Ti+4:61].[c:43]1([CH:44]([CH3:45])[CH3:46])[cH:47][cH:48][cH:49][cH:50][cH:51]1>>[CH3:1][c:2]1[c:3]([CH2:21][S:22]([c:23]2[nH:24][c:25]3[c:26]([n:27]2)[cH:28][cH:29][cH:30][cH:31]3)=[O:53])[n:4][cH:5][cH:6][c:7]1[O:8][CH2:9][CH:10]1[CH2:11][O:12][C:13]2([O:14][CH2:15]1)[CH2:16][CH2:17][O:18][CH2:19][CH2:20]2

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 1140TolueneHCID 7406CumeneHCID 18500Perhydroxyl radicalHCID 81531DiisopropylethylamineHCID 114942Titanium cation (4+)HCID 3260420Isopropanolate4×HCID 597925582-(((3-methyl-4-(1,5,9-trioxaspiro[5.5]undec-3-ylmethoxy)pyridin-2-yl)methyl)thio)-1H-benzimidazole

Product 1

HCID 120032132-(((3-methyl-4-(1,5,9-trioxaspiro[5.5]undec-3-ylmethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole

Sources & evidence

ORD record
ord-13401e896f61482fb43d1aff3d8bd378
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

Loading…