Ethanol → Methanesulfonic Acid

HRID 2342401Notes

Reaction equation

HRID 2342401 reaction equation
[CH3:24][S:25](=[O:26])(=[O:27])[OH:28].[CH3:29][S:30]([OH:31])(=[O:32])=[O:33].[CH3:41][S:42](=[O:43])(=[O:44])[OH:45].[CH3:46][CH2:47][OH:48].[F:1][c:2]1[cH:3][c:4]2[c:5]([n:6][c:7]3[n:8]([CH:18]4[CH2:19][CH2:20]4)[cH:9][c:10]([C:15](=[O:16])[OH:17])[c:11](=[O:14])[c:12]3[cH:13]2)[cH:21][c:22]1[F:23].[NH2:34][C:35]1([CH2:39][CH3:40])[CH2:36][NH:37][CH2:38]1>>[CH3:24][S:25](=[O:26])(=[O:27])[OH:28].[F:1][c:2]1[cH:3][c:4]2[c:5]([n:6][c:7]3[n:8]([CH:18]4[CH2:19][CH2:20]4)[cH:9][c:10]([C:15](=[O:16])[OH:17])[c:11](=[O:14])[c:12]3[cH:13]2)[cH:21][c:22]1[N:37]1[CH2:36][C:35]([NH2:34])([CH2:39][CH3:40])[CH2:38]1

Participants

6

Reactant 4

HCID 702EthanolHCID 6395Methanesulfonic Acid3×HCID 148533411-Cyclopropyl-7,8-difluoro-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acidHCID 194236443-Ethylazetidin-3-amine

Product 2

HCID 6395Methanesulfonic AcidHCID 194236638-(3-Amino-3-ethylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

Sources & evidence

ORD record
ord-e4efb7c682934b0d918082df056846f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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