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Ethyl 4-bromobenzoate → 4-[(Diethoxyphosphorylmethyl)-ethoxyphosphinoyl]-benzoic acid ethyl ester

HRID 48934
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HRID 48934 반응식
[CH2:1]([O:3][C:4](=[O:12])[C:5]1[CH:10]=[CH:9][C:8](Br)=[CH:7][CH:6]=1)[CH3:2].[CH2:13]([O:15][P:16]([CH2:21][PH:22]([O:24][CH2:25][CH3:26])=[O:23])(=[O:20])[O:17][CH2:18][CH3:19])[CH3:14]>C(#N)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CN1CCOCC1>[CH2:1]([O:3][C:4](=[O:12])[C:5]1[CH:10]=[CH:9][C:8]([P:22]([CH2:21][P:16]([O:15][CH2:13][CH3:14])([O:17][CH2:18][CH3:19])=[O:20])([O:24][CH2:25][CH3:26])=[O:23])=[CH:7][CH:6]=1)[CH3:2]
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참가 물질

6

반응물 2

HCID 22043Ethyl 4-bromobenzoateHCID 178476825HCID 178476825, 화합물

생성물 1

HCID 213024024-[(Diethoxyphosphorylmethyl)-ethoxyphosphinoyl]-benzoic acid ethyl ester수율 58.6%

시약·촉매·용매 3

HCID 79724-Methylmorpholine촉매HCID 178418397HCID 178418397, 화합물촉매
HCID 6342
Acetonitrile
용매

실험 절차

A sealed pressure flask, flushed with N2, containing a mixture of 4-bromo-benzoic acid ethyl ester (3a) (5 g, 0.0218 mol), ethoxyphosphinoylmethyl-phosphonic acid diethyl ester (3b), (5.86 g, 0.024 mol), NMM (2.88 mL, 0.0262 mmol) and Pd(PPh3)4 (2.017 g, 0.00175 mol) in acetonitrile (20 mL) was stirred at ambient temperature for 5-10 min, then heated at 90° C. for 18 hours. The reaction mixture was filtered through celite, and the celite was washed with EtOAc (3×30 mL) until the filtrate showed little or no evidence of product by HPLC. The combined organics were dried over Na2SO4 and concentrated on rotary evaporator. The desired product (ix) was purified by silica gel flash chromatography to give a pale yellow oil (5.01 g). 1H NMR (300 MHz, CDCl3) δ (ppm)): 0.96 (t, J=7.07 Hz, 3H), 1.13 (m, 9H), 2.41 (t, J=18.2 Hz, 2H), 3.84 (m, 6H), 4.17 (q, J=7.11 Hz, 2H), 7.71 (m, 2H), 7.92 (m, 2H), 31P NMR (121 MHz, CDCl3) δ 32.8 and 19.7.

후처리

  1. customA sealed pressure flask, flushed with N2
  2. additioncontaining
  3. temperatureheated at 90° C. for 18 hours
  4. filtrationThe reaction mixture was filtered through celite
  5. washthe celite was washed with EtOAc (3×30 mL) until the filtrate
  6. dry with materialThe combined organics were dried over Na2SO4
  7. concentrationconcentrated on rotary evaporator
  8. customThe desired product (ix) was purified by silica gel flash chromatography

출처 및 근거

ORD 기록
ord-152a106bab664a98a3d7a0aa1a28a727
출처 데이터셋
uspto-grants-2004_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US06706699B2

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