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Acetic Acid → 3-Chloro-2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenol

HRID 579318
ノート
印刷プレビュー

反応式

HRID 579318 の反応式
[Cl:1][C:2]1[CH:7]=[C:6]([C:8]2[CH:9]=[N:10][N:11]([CH3:13])[CH:12]=2)[CH:5]=[CH:4][C:3]=1[C:14]1[S:18][C:17]([N:19]([CH3:30])[CH:20]2[CH2:25][C:24]([CH3:27])([CH3:26])[NH:23][C:22]([CH3:29])([CH3:28])[CH2:21]2)=[N:16][N:15]=1.CC(O)=[O:33].CC(OC(C)=O)=O>CO.CC([O-])=O.CC([O-])=O.[Pd+2]>[Cl:1][C:2]1[C:3]([C:14]2[S:18][C:17]([N:19]([CH3:30])[CH:20]3[CH2:21][C:22]([CH3:29])([CH3:28])[NH:23][C:24]([CH3:26])([CH3:27])[CH2:25]3)=[N:16][N:15]=2)=[C:4]([OH:33])[CH:5]=[C:6]([C:8]2[CH:9]=[N:10][N:11]([CH3:13])[CH:12]=2)[CH:7]=1
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

6

反応物 3

HCID 176Acetic AcidHCID 7918Acetic AnhydrideHCID 867271385-(2-Chloro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

生成物 1

HCID 1363413413-Chloro-2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenol

試薬・触媒・溶媒 2

HCID 167845
palladium(II) acetate
触媒
HCID 887Methanol溶媒4 回

反応条件

温度
80 °C

実験手順

To a stirred solution of 5-(2-chloro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (Example 25) (125 mg, 0.281 mmol) in 1:1 AcOH:Ac2O (2.8 mL) was added Phl(OAc)2 (127 mg, 0.393 mmol) followed by Pd(OAc)2 (6 mg, 0.028 mmol). The reaction mixture was warmed to 80° C. and stirred for 48 hours. The reaction mixture was cooled to room temperature, then diluted with MeOH (10 mL) and loaded onto a 2 g SCX cartridge (pre-wet with MeOH). The cartridge was washed with MeOH (10 mL) then flushed with 7M NH3 in MeOH (10 mL). The MeOH/NH3 was removed in vacuo to afford the crude product as a brown glass-like solid. The crude material was taken up in MeOH (3 mL), passed through a syringe filter, and purified by mass-directed preparative HPLC under basic conditions (5 mM NH4OH) to give the crude product as a brown glass-like solid. The crude solid was re-dissolved in MeOH (3 mL) and re-purified by UV-directed preparative HPLC under acidic conditions (0.1% TFA), collecting at 348 nm. The combined fractions were loaded onto a 1 g SCX cartridge (pre-wet with MeOH) and the cartridge washed with MeOH (10 mL) then flushed with 7M NH3 in MeOH (10 mL). The MeOH/NH3 was removed in vacuo to afford the title compound as an off-white glass-like solid (6 mg, 5% yield). LC-MS: Rt 0.52 mins; MS m/z 461.3/463.2 [M+H]+ [Method D]. 1H NMR (400 MHz, DMSO-d6) δ ppm 8.26 (s, 1H), 7.95 (s, 1H), 7.32 (s, 1H), 7.15 (d, J=1.52 Hz, 1H), 4.35 (br. s., 1H), 3.87 (s, 3H), 3.01 (s, 3H), 1.65 (d, J=9.60 Hz, 2H), 1.48 (br. s., 2H), 1.22 (br. s., 6H), 1.11 (br. s., 6H).

後処理

  1. temperatureThe reaction mixture was cooled to room temperature
  2. washThe cartridge was washed with MeOH (10 mL)
  3. customthen flushed with 7M NH3 in MeOH (10 mL)
  4. customThe MeOH/NH3 was removed in vacuo
  5. customto afford the crude product as a brown glass-like solid
  6. custompassed through a syringe
  7. filtrationfilter
  8. custompurified by mass-directed preparative HPLC under basic conditions (5 mM NH4OH)
  9. customto give the crude product as a brown glass-like solid
  10. customre-purified by UV-directed preparative HPLC under acidic conditions (0.1% TFA)
  11. customcollecting at 348 nm
  12. washthe cartridge washed with MeOH (10 mL)
  13. customthen flushed with 7M NH3 in MeOH (10 mL)
  14. customThe MeOH/NH3 was removed in vacuo

出典と根拠

ORDレコード
ord-678e7dbfad734729bd7a3148e2d5b4bb
出典データセット
uspto-grants-2015_05
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09040712B2

反応ノート

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