Acetic Acid → 7-Mercapto-2-isopropyl-4-bromo-2H-phthalazin-1-one

HRID 298431Notes

Reaction equation

HRID 298431 reaction equation
[C:40]([OH:41])(=[O:42])[CH3:43].[Cl:45][CH2:46][Cl:47].[ClH:39].[K+:36].[N:22]([O-:23])=[O:24].[NH2:26][C:27](=[O:28])[NH2:29].[NH2:6][c:7]1[cH:8][cH:9][c:10]2[c:11]([Br:21])[n:12][n:13]([CH:18]([CH3:19])[CH3:20])[c:14](=[O:17])[c:15]2[cH:16]1.[Na+:25].[Na+:38].[O:30]([CH2:31][CH3:33])[C:34](=[S:32])[S-:35].[OH-:37].[OH2:44].[S:1](=[O:2])(=[O:3])([OH:4])[OH:5]>>[c:7]1([SH:32])[cH:8][cH:9][c:10]2[c:11]([Br:21])[n:12][n:13]([CH:18]([CH3:19])[CH3:20])[c:14](=[O:17])[c:15]2[cH:16]1

Participants

13

Reactant 12

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 813Potassium CationHCID 923Sodium ion2×HCID 946NitriteHCID 961HydroxideHCID 962WaterHCID 1118Sulfuric AcidHCID 1176UreaHCID 6344DichloromethaneHCID 1248527Carbonodithioic acid, O-ethyl esterHCID 211065807-Amino-2-Isopropyl-4-bromo-2H-phthalazin-1-one

Product 1

HCID 1363729987-Mercapto-2-isopropyl-4-bromo-2H-phthalazin-1-one

Sources & evidence

ORD record
ord-b3664cd969d145aca0204a882baf7211
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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