홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

Hydrochloric Acid → HCID 178478760, 화합물

HRID 424530
노트
인쇄 미리보기

반응식

HRID 424530 반응식
[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
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 5

HCID 313Hydrochloric Acid2회HCID 6422Trifluoroacetic acidHCID 7519AnisoleHCID 312751,4-DioxaneHCID 178451172HCID 178451172, 화합물

생성물 1

HCID 178478760HCID 178478760, 화합물수율 97%

시약·촉매·용매 2

HCID 3283
Diethyl Ether
용매
HCID 6344Dichloromethane용매

반응 조건

온도
0 °C

실험 절차

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.

후처리

  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

출처 및 근거

ORD 기록
ord-cc7c73b139424bcf8811886aeb34ae1b
출처 데이터셋
uspto-grants-2012_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08106043B2

반응 노트

불러오는 중…

이 페이지에서참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트