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

Hydrochloric Acid → Ethyl 8-methoxy-3-nitronaphthalene-2-carboxylate

HRID 505250
노트
인쇄 미리보기

반응식

HRID 505250 반응식
[CH2:1]([O:3][C:4](=[O:10])[CH2:5][CH2:6][N+:7]([O-:9])=[O:8])[CH3:2].[Na].[CH3:12][O:13][C:14]1[CH:19]=[CH:18][CH:17]=[C:16]([CH:20]=O)[C:15]=1[CH:22]=O.Cl>CCO>[CH2:1]([O:3][C:4]([C:5]1[C:6]([N+:7]([O-:9])=[O:8])=[CH:20][C:16]2[C:15](=[C:14]([O:13][CH3:12])[CH:19]=[CH:18][CH:17]=2)[CH:22]=1)=[O:10])[CH3:2]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

6

반응물 4

HCID 313Hydrochloric AcidHCID 5360545SodiumHCID 11804910Ethyl 3-nitropropionateHCID 203918283-Methoxyphthalaldehyde

생성물 1

HCID 66882859Ethyl 8-methoxy-3-nitronaphthalene-2-carboxylate

시약·촉매·용매 1

HCID 702Ethanol용매3회

실험 절차

A solution of 3-nitro-propionic acid ethyl ester (16.25 g, 110.45 mmol, 4.0 equiv) in EtOH (150 ml) was added at 0° C. under an atmosphere of argon to a freshly prepared solution of sodium (2.54 g, 110.45 mmol, 4.0 equiv) in EtOH (110 ml). After 15 minutes, a solution of 3-methoxy-benzene-1,2-dicarbaldehyde (4.53 g, 27.61 mmol) in EtOH (150 ml) was added at 0° C. The reaction mixture was warmed to room temperature, and after 40 minutes, TLC analysis indicated complete conversion. 2 N aqueous HCl (55 ml, 4 equiv) was carefully added at 0° C., and the mixture was extracted with EtOAc (1.5 liter in total). The combined organic layers were washed with concentrated aqueous NH4Cl solution (200 ml), brine (400 ml), dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified via flash chromatography (gradient of toluene/hexane 5:5 to 10:0) to afford the title compound (0.942 g, 12%, inseparable 1:1.15 mixture of regioisomers A:B) as a yellow oil. 1H NMR (400 MHz, CDCl3): δ=8.87 (s, 1H isomer A), 8.69 (s, 1H isomer B), 8.33 (s, 1H isomer B), 8.15 (s, 1H isomer A), 7.64-7.59 (m, 1H isomer A+1H isomer B), 7.53 (d, J=8.1 Hz, 1H isomer B), 7.51 (d, J=8.3 Hz, 1H isomer A), 7.02 (d, J=6.5 Hz, 1H isomer B), 7.00 (d, J=7.8 Hz, 1H isomer A), 4.42 (q, J=7.3 Hz, 2H isomer A), 4.41 (q, J=7.1 Hz, 2H isomer B), 4.04 (s, 3H isomer A), 4.03 (s, 3H isomer B), 1.38 (t, J=6.3 Hz, 3H isomer A+3H isomer B). MS (ES+): 276 (M+H)+.

후처리

  1. waitafter 40 minutes
  2. extractionthe mixture was extracted with EtOAc (1.5 liter in total)
  3. washThe combined organic layers were washed with concentrated aqueous NH4Cl solution (200 ml), brine (400 ml)
  4. dry with materialdried over Na2SO4
  5. filtrationfiltered
  6. concentrationconcentrated in vacuo
  7. customThe residue was purified via flash chromatography (gradient of toluene/hexane 5:5 to 10:0)

출처 및 근거

ORD 기록
ord-e3a4b629100e4d01a432185860674d88
출처 데이터셋
uspto-grants-2010_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07781438B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트