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Triethylamine → HCID 86670394、化合物

HRID 1972540
ノート
印刷プレビュー

反応式

HRID 1972540 の反応式
[Br:1][C:2]1[C:3]([S:7](Cl)(=[O:9])=[O:8])=[CH:4][S:5][CH:6]=1.Cl.Cl.[F:13][C:14]([F:34])([F:33])[C:15]([C:21]1[CH:26]=[CH:25][C:24]([N:27]2[CH2:32][CH2:31][NH:30][CH2:29][CH2:28]2)=[CH:23][CH:22]=1)([OH:20])[C:16]([F:19])([F:18])[F:17].C(N(CC)CC)C.C(=O)(O)[O-].[Na+]>C(Cl)Cl>[Br:1][C:2]1[C:3]([S:7]([N:30]2[CH2:31][CH2:32][N:27]([C:24]3[CH:23]=[CH:22][C:21]([C:15]([OH:20])([C:14]([F:13])([F:34])[F:33])[C:16]([F:19])([F:17])[F:18])=[CH:26][CH:25]=3)[CH2:28][CH2:29]2)(=[O:9])=[O:8])=[CH:4][S:5][CH:6]=1
参加物実験手順後処理出典と根拠反応ノート

参加物

6

反応物 4

HCID 8471TriethylamineHCID 516892Sodium BicarbonateHCID 27946384-bromothiophene-3-sulfonyl ChlorideHCID 866703461,1,1,3,3,3-Hexafluoro-2-(4-(1-piperazinyl)phenyl)-2-propanol dihydrochloride

生成物 1

HCID 86670394HCID 86670394、化合物収率 19%

試薬・触媒・溶媒 1

HCID 6344
Dichloromethane
溶媒

実験手順

To a 20 mL vial containing 4-bromothiophene-3-sulfonyl chloride (0.20 g, 0.77 mmol, ASDI, Newark, Del.) was added a solution of 1,1,1,3,3,3-hexafluoro-2-(4-(piperazin-1-yl)phenyl)-2-propanol dihydrochloride (0.31 g, 0.77 mmol, Example 91) and triethylamine (0.53 mL, 3.8 mmol) in CH2Cl2 (7 mL). The solution was stirred at room temperature for 16 h. To the vial was added saturated aqueous sodium bicarbonate (4 mL) and the solution was stirred for 15 min. The solution was transferred onto a phase separation cartridge (Radleys Discovery Technologies, Essex, UK) with the organic phase being collected and passed through a plug of Na2SO4. The resulting solution was concentrated and purified by Prep-HPLC (Instrumentation: MS—Waters SQ; UV—Waters 2487 or Waters PD, Waters, Milford, Mass. Solvents: A: Water w/0.1% NH4OH B: Acetonitrile w/0.1% NH4OH. Column: Phenomenex Gemini-NX C18 110 Å 5 μm 21×100. Flow Rate: 44 mL/min. 10 min Method, variable gradient over 8 min. Mass spectral data were acquired from 100-850 amu in electrospray positive mode) to afford 2-(4-(4-(4-bromothiophen-3-ylsulfonyl)piperazin-1-yl)phenyl)-1,1,1,3,3,3-hexafluoro-2-propanol (81 mg) as a white solid. 1H NMR (400 MHz, DMSO-d6) δ 8.43 (br s, 1H), 8.08 (d, J=5.1 Hz, 1H), 7.47 (d, J=9.0 Hz, 2H), 7.37 (d, J=5.1 Hz, 1H), 7.02 (d, J=9.0 Hz, 2H), 3.31-3.35 (m, 4H), 3.26-3.29 (m, 4H). m/z (ESI, +ve ion) 552.8 (M+H)+. GK-GKRP IC50 (Binding)=0.816 μM.

後処理

  1. stirringthe solution was stirred for 15 min
  2. customThe solution was transferred onto a phase separation cartridge (Radleys Discovery Technologies, Essex, UK) with the organic phase
  3. custombeing collected
  4. concentrationThe resulting solution was concentrated
  5. custompurified by Prep-HPLC (Instrumentation
  6. wait10 min Method, variable gradient over 8 min

出典と根拠

ORDレコード
ord-25c5e4a13b61494fb537238916e6d7ee
出典データセット
uspto-grants-2013_04
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08431563B2

反応ノート

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