Bromide ion → Tolpyralate

HRID 136899

Reaction equation

HRID 136899 reaction equation
[Br-:47].[C:27](=[O:28])([O-:29])[O-:30].[C:33]([O:34][CH:35]([CH3:36])[Cl:37])([O:38][CH3:39])=[O:40].[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:26])[c:8]([C:16](=[O:17])[c:18]2[cH:19][n:20][n:21]([CH2:24][CH3:25])[c:22]2[OH:23])[cH:9][cH:10][c:11]1[S:12](=[O:13])(=[O:14])[CH3:15].[CH3:42][C:43](=[O:44])[CH2:45][CH3:46].[CH3:48][CH2:49][CH2:50][CH2:51][N+:52]([CH2:53][CH2:54][CH2:55][CH3:56])([CH2:57][CH2:58][CH2:59][CH3:60])[CH2:61][CH2:62][CH2:63][CH3:64].[K+:31].[K+:32].[OH2:41]>>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([CH3:26])[c:8]([C:16](=[O:17])[c:18]2[cH:19][n:20][n:21]([CH2:24][CH3:25])[c:22]2[O:23][CH:35]([O:34][C:33]([O:38][CH3:39])=[O:40])[CH3:36])[cH:9][cH:10][c:11]1[S:12](=[O:13])(=[O:14])[CH3:15]

Participants

9

Reactant 8

HCID 259Bromide ionHCID 813Potassium Cation2×HCID 962WaterHCID 6569Methyl Ethyl KetoneHCID 16028TetrabutylammoniumHCID 19660Carbonate IonHCID 135066411-Chloroethyl methyl carbonateHCID 178463133HCID 178463133, compound

Product 1

HCID 44473182Tolpyralate

Sources & evidence

ORD record
ord-3cb9c455b9cd40648b0a8cb801fffad2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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