Potassium Cation → 5-[3-(4-Bromo-phenyl)-benzo[d]isothiazol-6-yl]-pent-4-yn-1-ol

HRID 1121929Notes

Reaction equation

HRID 1121929 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][s:10][c:11]3[c:12]2[cH:13][cH:14][c:15]([O:17][S:18]([C:19]([F:20])([F:21])[F:22])(=[O:23])=[O:24])[cH:16]3)[cH:6][cH:7]1.[CH2:25]([CH2:26][CH2:27][C:28]#[CH:29])[OH:30].[CH2:57]1[O:58][CH2:59][CH2:60][CH2:61]1.[CH3:117][c:118]1[cH:119][cH:120][cH:121][cH:122][cH:123]1.[CH3:50][CH2:51][N:52]([CH2:53][CH3:54])[CH2:55][CH3:56].[CH3:62][CH2:63][O:64][C:65]([CH3:66])=[O:67].[Cu:115][I:116].[K+:73].[Pd:74]([Cl:75])[Cl:76].[S:68](=[O:69])(=[O:70])([OH:71])[O-:72].[c:31]1([P:32]([c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[c:39]2[cH:40][cH:41][cH:42][cH:43][cH:44]2)[cH:45][cH:46][cH:47][cH:48][cH:49]1.[c:77]1([P:78]([c:79]2[cH:80][cH:81][cH:82][cH:83][cH:84]2)[c:85]2[cH:86][cH:87][cH:88][cH:89][cH:90]2)[cH:91][cH:92][cH:93][cH:94][cH:95]1.[c:96]1([P:97]([c:98]2[cH:99][cH:100][cH:101][cH:102][cH:103]2)[c:104]2[cH:105][cH:106][cH:107][cH:108][cH:109]2)[cH:110][cH:111][cH:112][cH:113][cH:114]1>>[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][s:10][c:11]3[c:12]2[cH:13][cH:14][c:15]([C:29]#[C:28][CH2:27][CH2:26][CH2:25][OH:30])[cH:16]3)[cH:6][cH:7]1

Participants

12

Reactant 11

HCID 813Potassium CationHCID 1140TolueneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 11776Triphenylphosphine3×HCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 61778Sulfate, hydrogenHCID 793464-Pentyn-1-olHCID 57428076Trifluoro-methanesulfonic acid 3-(4-bromo-phenyl)-benzo[d]isothiazol-6-yl ester

Product 1

HCID 223140325-[3-(4-Bromo-phenyl)-benzo[d]isothiazol-6-yl]-pent-4-yn-1-ol

Sources & evidence

ORD record
ord-a9db830661294e4d842d37de55e036d1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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