Hydrochloric Acid → Methanesulfonic Acid

HRID 1125368Notes

Reaction equation

HRID 1125368 reaction equation
[CH3:103][CH2:104][N:105]([CH2:106][CH3:107])[CH2:108][CH3:109].[CH3:87][S:88]([OH:89])(=[O:90])=[O:91].[CH3:92][CH2:93][O:94][C:95](=[O:96])[CH3:97].[Cl:1][c:2]1[cH:3][c:4]([NH:19][c:20]2[c:21]3[c:22]([n:23][cH:24][n:25]2)[cH:26][cH:27][n:28]3[CH2:29][CH2:30][NH:31][C:32]([CH2:33][CH2:34][OH:35])=[O:36])[cH:5][cH:6][c:7]1[O:8][c:9]1[cH:10][c:11]([C:15]([F:16])([F:17])[F:18])[cH:12][cH:13][cH:14]1.[ClH:37].[ClH:38].[NH2:39][CH2:40][CH2:41][n:42]1[c:43]2[c:44]([NH:45][c:46]3[cH:47][cH:48][c:49]([O:50][c:51]4[cH:52][cH:53][cH:54][c:55]([C:56]([F:57])([F:58])[F:59])[cH:60]4)[c:61]([Cl:62])[cH:63]3)[n:64][cH:65][n:66][c:67]2[cH:68][cH:69]1.[O:98]1[CH2:99][CH2:100][CH2:101][CH2:102]1.[OH2:76].[OH:70][CH2:71][CH2:72][C:73](=[O:74])[OH:75].[OH:77][n:78]1[c:79]2[cH:80][cH:81][cH:82][cH:83][c:84]2[n:85][n:86]1>>[CH3:87][S:88](=[O:89])(=[O:90])[OH:91].[Cl:1][c:2]1[cH:3][c:4]([NH:19][c:20]2[c:21]3[c:22]([n:23][cH:24][n:25]2)[cH:26][cH:27][n:28]3[CH2:29][CH2:30][NH:31][C:32]([CH2:33][CH2:34][OH:35])=[O:36])[cH:5][cH:6][c:7]1[O:8][c:9]1[cH:10][c:11]([C:15]([F:16])([F:17])[F:18])[cH:12][cH:13][cH:14]1

Participants

12

Reactant 10

HCID 313Hydrochloric Acid2×HCID 962WaterHCID 6395Methanesulfonic AcidHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 681523-Hydroxypropionic acidHCID 757711-HydroxybenzotriazoleHCID 56849850N-{2-[4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxypropanamideHCID 568513572-[4-[3-Chloro-4-(3-trifluoromethylphenoxy)phenylamino]-5H-pyrrolo[3,2-d]pyrimidine-5-yl]ethylamine

Product 2

HCID 6395Methanesulfonic AcidHCID 56849850N-{2-[4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxypropanamide

Sources & evidence

ORD record
ord-a8911018223142f5ab51fd417fc50961
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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