Hydrochloric Acid → Baricitinib

HRID 1151841Notes

Reaction equation

HRID 1151841 reaction equation
[C:1]([O:2][CH2:3][n:9]1[cH:10][cH:11][c:12]2[c:13]1[n:14][cH:15][n:16][c:17]2-[c:18]1[cH:19][n:20][n:21]([C:23]2([CH2:32][C:33]#[N:34])[CH2:24][N:25]([S:27](=[O:28])(=[O:29])[CH2:30][CH3:31])[CH2:26]2)[cH:22]1)(=[O:4])[C:5]([CH3:6])([CH3:7])[CH3:8].[CH3:39][C:40]#[N:41].[CH:42]([OH:43])([CH3:44])[CH3:45].[ClH:38].[Li+:37].[OH-:36].[OH2:35]>>[nH:9]1[cH:10][cH:11][c:12]2[c:13]1[n:14][cH:15][n:16][c:17]2-[c:18]1[cH:19][n:20][n:21]([C:23]2([CH2:32][C:33]#[N:34])[CH2:24][N:25]([S:27](=[O:28])(=[O:29])[CH2:30][CH3:31])[CH2:26]2)[cH:22]1

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 961HydroxideHCID 962WaterHCID 3776IsopropanolHCID 6342AcetonitrileHCID 28486Lithium ionHCID 66824167(4-(1-(3-(Cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl)-1H-pyrazol-4-yl)-7H-pyrrolo(2,3-d)pyrimidin-7-yl)methyl pivalate

Product 1

HCID 44205240Baricitinib

Sources & evidence

ORD record
ord-5f4de9c16fbf455485627f216cadd564
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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