Hydrochloric Acid → Cxd-101

HRID 1202509Notes

Reaction equation

HRID 1202509 reaction equation
[CH3:1][n:2]1[n:3][c:4]([CH3:37])[c:5]([CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[NH:20][c:21]4[c:22]([NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[cH:23][cH:24][cH:25][cH:26]4)[cH:35][cH:36]3)[CH2:12][CH2:13]2)[cH:6]1.[CH3:48][CH2:49][O:50][CH2:51][CH3:52].[ClH:38].[Na+:40].[O:41]1[CH2:42][CH2:43][O:44][CH2:45][CH2:46]1.[OH-:39].[OH2:47]>>[CH3:1][n:2]1[n:3][c:4]([CH3:37])[c:5]([CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[NH:20][c:21]4[c:22]([NH2:27])[cH:23][cH:24][cH:25][cH:26]4)[cH:35][cH:36]3)[CH2:12][CH2:13]2)[cH:6]1

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 3283Diethyl EtherHCID 312751,4-DioxaneHCID 59830877tert-Butyl (2-{[4-(1-{1,3-dimethyl-1H-pyrazol-4-ylmethyl}piperidin-4-yl)benzoyl]amino}phenyl)carbamate

Product 1

HCID 16225380Cxd-101

Sources & evidence

ORD record
ord-428e5e4a588d41fc989c01add894ed06
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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