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Acetic Anhydride → 7-chloro-1H-indazole-5-carbonitrile

HRID 1880421
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HRID 1880421 반응식
[NH2:1][C:2]1[C:9]([CH3:10])=[CH:8][C:5]([C:6]#[N:7])=[CH:4][C:3]=1[Cl:11].C(OC(=O)C)(=O)C.C([O-])(=O)C.[K+].[N:24](OCCC(C)C)=O>C(Cl)(Cl)Cl>[Cl:11][C:3]1[CH:4]=[C:5]([C:6]#[N:7])[CH:8]=[C:9]2[C:2]=1[NH:1][N:24]=[CH:10]2
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참가 물질

6

반응물 4

HCID 7918Acetic AnhydrideHCID 8053Isoamyl NitriteHCID 517044Potassium AcetateHCID 27353014-Amino-3-chloro-5-methylbenzonitrile

생성물 1

HCID 669205317-chloro-1H-indazole-5-carbonitrile

시약·촉매·용매 1

HCID 6212Chloroform용매

실험 절차

To a solution of 4-amino-3-chloro-5-methylbenzonitrile (3.00 g, 18.0 mmol) in CHCl3 (50 mL) was added acetic anhydride (3.9 mL, 41.4 mmol). The mixture was stirred at room temperature overnight and then heated at reflux for 5 hours. The reaction mixture was cooled to room temperature and potassium acetate (530 mg, 5.40 mmol) and isoamyl nitrite (5.28 mL, 39.6 mmol) were added. The mixture was heated at reflux for 3 days. The reaction mixture was washed with saturated aqueous NaHCO3, dried over Na2SO4 and concentrated. To this was added methanol followed by water (25 mL) and 38% HCl (25 mL). The mixture was stirred at room temperature overnight. The reaction mixture was concentrated and the pH was adjusted to about 7. The solids were isolated by filtration and then washed with water (2×30 mL) and heptane (2×30 mL). Purify by Biotage chromatography (CH2Cl2-heptane (1:1)/MeOH gradient to afford 7-chloro-1H-indazole-5-carbonitrile was isolated as a white solid (585 mg, 18%).

후처리

  1. temperatureheated
  2. temperatureat reflux for 5 hours
  3. temperatureThe reaction mixture was cooled to room temperature
  4. temperatureThe mixture was heated
  5. temperatureat reflux for 3 days
  6. washThe reaction mixture was washed with saturated aqueous NaHCO3
  7. dry with materialdried over Na2SO4
  8. concentrationconcentrated
  9. additionTo this was added methanol
  10. stirringThe mixture was stirred at room temperature overnight
  11. concentrationThe reaction mixture was concentrated
  12. customThe solids were isolated by filtration
  13. washwashed with water (2×30 mL) and heptane (2×30 mL)
  14. customPurify by Biotage chromatography (CH2Cl2-heptane (1:1)/MeOH gradient

출처 및 근거

ORD 기록
ord-9519960f03a746539740e1ba9aa3e92d
출처 데이터셋
uspto-grants-2012_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08318762B2

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