Acetic Acid → Senicapoc

HRID 1554500Notes

Reaction equation

HRID 1554500 reaction equation
[CH3:35][CH2:36][CH2:37][CH2:38][CH2:39][CH3:40].[CH3:44][CH2:45][CH2:46][CH2:47][CH2:48][CH3:49].[CH3:6][C:7]([OH:8])=[O:9].[Cl:41][CH2:42][Cl:43].[F:10][c:11]1[cH:12][cH:13][c:14]([C:17]([C:18]#[N:19])([c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[c:26]2[cH:27][cH:28][c:29]([F:32])[cH:30][cH:31]2)[cH:15][cH:16]1.[NH4+:33].[OH-:34].[OH2:50].[S:1](=[O:2])(=[O:3])([OH:4])[OH:5]>>[O:8]=[C:18]([C:17]([c:14]1[cH:13][cH:12][c:11]([F:10])[cH:16][cH:15]1)([c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[c:26]1[cH:27][cH:28][c:29]([F:32])[cH:30][cH:31]1)[NH2:19]

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 223AmmoniumHCID 961HydroxideHCID 962WaterHCID 1118Sulfuric AcidHCID 6344DichloromethaneHCID 8058Hexane2×HCID 24799666Bis(4-fluorophenyl)(phenyl)acetonitrile

Product 1

HCID 216327Senicapoc

Sources & evidence

ORD record
ord-c4f7e8cb0994471c89c20516fd9a4e94
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…