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Hydrochloric Acid → 3-(Aminomethyl)-5-bromobenzonitrile

HRID 564468
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HRID 564468 반응식
[Br:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([CH2:10][N:11]2C(=O)C3C(=CC=CC=3)C2=O)[CH:9]=1)[C:5]#[N:6].Cl>CCO.CO>[NH2:11][CH2:10][C:8]1[CH:7]=[C:4]([CH:3]=[C:2]([Br:1])[CH:9]=1)[C:5]#[N:6]
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참가 물질

5

반응물 2

HCID 313Hydrochloric Acid2회HCID 578134473-Bromo-5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzonitrile

생성물 1

HCID 578133373-(Aminomethyl)-5-bromobenzonitrile수율 64.4%

시약·촉매·용매 2

HCID 702Ethanol용매HCID 887Methanol용매

실험 절차

To a suspension of 3-bromo-5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzonitrile (3.50 g, 10.3 mmol) in EtOH (60 mL) was added N2H4H2O (85%, 1.31 g). The mixture was refluxed for 3 h. At room temperature 2 N HCl (20 mL) was added (pH=3), and the mixture was filtered and rinsed with water (20 mL×2). The filtrate was concentrated to about 50 mL and filtered again. After addition of NaHCO3 (pH=9), the filtrate was extracted with CH2Cl2 (50 mL×3). The combined extracts were washed with brine, dried over anhydrous sodium sulfate, and concentrated to give a mixture of colorless solid and colorless oil. 2N HCl in MeOH (50 mL) was added and concentrated to afford crude material as a white solid. Recrystallization from MeOH-Et2O yielded the product 3-(aminomethyl)-5-bromobenzonitrile (1.40 g, 55%) as colorless fine needles. 1H NMR (400 MHz, D2O): δ 7.92 (m, 1 H), 7.84 (m, 1 H), 7.69 (m, 1 H), 4.11 (s, 2 H); 13C NMR (400 MHz, D2O): δ 137.1, 135.9, 135.8, 131.7, 123.0, 117.7, 113.8, 42.0; MS: m/z 209.0 (M+−HCl); HPLC: retention time: 9.313 min; purity: 98.4%.

후처리

  1. temperatureThe mixture was refluxed for 3 h
  2. filtrationthe mixture was filtered
  3. washrinsed with water (20 mL×2)
  4. concentrationThe filtrate was concentrated to about 50 mL
  5. filtrationfiltered again
  6. additionAfter addition of NaHCO3 (pH=9)
  7. extractionthe filtrate was extracted with CH2Cl2 (50 mL×3)
  8. washThe combined extracts were washed with brine
  9. dry with materialdried over anhydrous sodium sulfate
  10. concentrationconcentrated
  11. customto give
  12. additiona mixture of colorless solid and colorless oil
  13. concentrationconcentrated
  14. customto afford crude material as a white solid
  15. customRecrystallization from MeOH-Et2O

출처 및 근거

ORD 기록
ord-9b1470e6489247e1935f098ec9610025
출처 데이터셋
uspto-grants-2011_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08067408B2

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