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Hydrochloric Acid → HCID 178478760、化合物

HRID 1917186
ノート
印刷プレビュー

反応式

HRID 1917186 の反応式
[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6](=[NH:32])[NH:7][C:8]1[CH:9]=[CH:10][C:11]2[N:16]([CH2:17][CH2:18][N:19]3[CH2:23][CH2:22][CH2:21][C@H:20]3[C:24]([O:26]C(C)(C)C)=[O:25])[CH2:15][CH2:14][S:13][C:12]=2[CH:31]=1.C1(OC)C=CC=CC=1.FC(F)(F)C(O)=O.[ClH:48].O1CCOCC1>C(Cl)Cl.CCOCC>[ClH:48].[ClH:48].[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6](=[NH:32])[NH:7][C:8]1[CH:9]=[CH:10][C:11]2[N:16]([CH2:17][CH2:18][N:19]3[CH2:23][CH2:22][CH2:21][C@H:20]3[C:24]([OH:26])=[O:25])[CH2:15][CH2:14][S:13][C:12]=2[CH:31]=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

8

反応物 5

HCID 313Hydrochloric Acid2 回HCID 6422Trifluoroacetic acidHCID 7519AnisoleHCID 312751,4-DioxaneHCID 178451172HCID 178451172、化合物

生成物 1

HCID 178478760HCID 178478760、化合物収率 97%

試薬・触媒・溶媒 2

HCID 3283
Diethyl Ether
溶媒
HCID 6344Dichloromethane溶媒

反応条件

温度
0 °C

実験手順

A solution of (S)-tert-butyl 1-(2-(7-(thiophene-2-carboximidamido)-2H-benzo[b][1,4]thiazin-4(3H)-yl)ethyl)pyrrolidine-2-carboxylate (200 mg, 0.423 mmol) in CH2Cl2 (5 mL) was treated with anisole (0.092 mL, 0.846 mmol). The reaction was cooled to 0° C., and trifluoroacetic acid (2.76 mL, 25.4 mmol) was then added. The mixture was stirred at 0° C. for 2 hours then concentrated to dryness. To this residue was added 4M HCl in dioxane (3.17 mL, 12.69 mmol), and the resulting suspension was stirred for 20 minutes. This mixture was diluted with Et2O (10 mL) and stirred for 1 hour. The solid was filtered, washed with Et2O (10 mL), and then dried under reduced pressure. The solid was dissolved in 3N HCl (4.0 mL, 12.00 mmol) and heated at 50° C. for 1 hour. The yellow solution was concentrated and dried under reduced pressure to give compound 18 as yellow solid (200 mg, 97%). 1H-NMR (CD3OD) δ 7.98-7.94 (m, 2H), 7.28 (dd, J=4.2, 4.8 Hz, 1H), 7.05-7.01 (m, 2H), 6.92 (d, J=8.7 Hz, 1H), 4.42 (dd, J=7.8, 9.0 Hz, 1H), 3.85-3.56 (m, 6H), 3.48-3.29 (m, 2H), 3.13-3.03 (m, 2H), 2.62-2.47 (m, 1H), 2.26-2.10 (m, 2H), 2.08-1.92 (m, 1H); ESI-MS (m/z, %): 417 (MH+, free base, 100); ESI-HRMS calculated for C20H25N4O2S2 (MH+, free base): 417.1419, observed: 417.1399; HPLC purity: 99.5% a/a; Optical Rotation: 25[α]589=−27.0°, c=0.52 in MeOH.

後処理

  1. concentrationthen concentrated to dryness
  2. stirringthe resulting suspension was stirred for 20 minutes
  3. stirringstirred for 1 hour
  4. filtrationThe solid was filtered
  5. washwashed with Et2O (10 mL)
  6. customdried under reduced pressure
  7. temperatureheated at 50° C. for 1 hour
  8. concentrationThe yellow solution was concentrated
  9. customdried under reduced pressure

出典と根拠

ORDレコード
ord-3072deeae5234f198f7e1cb63596fe92
出典データセット
uspto-grants-2013_12
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08618286B2

反応ノート

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