Methanol → Methanesulfonic Acid

HRID 1221523Notes

Reaction equation

HRID 1221523 reaction equation
[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([c:13]3[cH:14][c:15]([F:20])[c:16]([F:19])[cH:17][cH:18]3)([CH2:21][CH2:22][N:23]3[CH2:24][CH2:25][CH:26]([NH:29][c:30]4[n:31][c:32]5[c:33]([n:34]4[CH2:35][c:36]4[s:37][c:38]([Cl:41])[cH:39][cH:40]4)[cH:42][cH:43][cH:44][cH:45]5)[CH2:27][CH2:28]3)[CH2:11][CH2:12]2)[cH:46][c:47]([O:51][CH3:52])[c:48]1[O:49][CH3:50].[CH3:53][S:54]([OH:55])(=[O:56])=[O:57].[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[CH3:64][OH:65].[CH3:66][CH2:67][O:68][CH2:69][CH3:70]>>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([c:13]3[cH:14][c:15]([F:20])[c:16]([F:19])[cH:17][cH:18]3)([CH2:21][CH2:22][N:23]3[CH2:24][CH2:25][CH:26]([NH:29][c:30]4[n:31][c:32]5[c:33]([n:34]4[CH2:35][c:36]4[s:37][c:38]([Cl:41])[cH:39][cH:40]4)[cH:42][cH:43][cH:44][cH:45]5)[CH2:27][CH2:28]3)[CH2:11][CH2:12]2)[cH:46][c:47]([O:51][CH3:52])[c:48]1[O:49][CH3:50].[CH3:53][S:54](=[O:55])(=[O:56])[OH:57]

Participants

7

Reactant 5

HCID 887MethanolHCID 3283Diethyl EtherHCID 6395Methanesulfonic AcidHCID 8857Ethyl AcetateHCID 98535341-(3,4,5-trimethoxybenzoyl)-3-(2-(4-(1-(5-chlorothien-2-ylmethyl)-1H-benzimidazol-2-yl-amino)piperidin-1-yl)ethyl)-3-(3,4-difluorophenyl) Pyrrolidine

Product 2

HCID 6395Methanesulfonic AcidHCID 98535341-(3,4,5-trimethoxybenzoyl)-3-(2-(4-(1-(5-chlorothien-2-ylmethyl)-1H-benzimidazol-2-yl-amino)piperidin-1-yl)ethyl)-3-(3,4-difluorophenyl) Pyrrolidine

Sources & evidence

ORD record
ord-c4a310609734442c8b2049bc63e3aa36
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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