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5-bromo-1-methyl-4-nitro-1H-pyrazole → tert-butyl 4-(1-methyl-4-nitro-1H-pyrazol-5-yl)but-3-ynylcarbamate

HRID 1915801
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HRID 1915801 반응식
[CH2:1]([NH:5][C:6](=[O:12])[O:7][C:8]([CH3:11])([CH3:10])[CH3:9])[CH2:2][C:3]#[CH:4].Br[C:14]1[N:18]([CH3:19])[N:17]=[CH:16][C:15]=1[N+:20]([O-:22])=[O:21]>CCN(CC)CC.CCOC(C)=O.[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[CH3:19][N:18]1[C:14]([C:4]#[C:3][CH2:2][CH2:1][NH:5][C:6](=[O:12])[O:7][C:8]([CH3:9])([CH3:11])[CH3:10])=[C:15]([N+:20]([O-:22])=[O:21])[CH:16]=[N:17]1
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참가 물질

7

반응물 2

HCID 12795875-bromo-1-methyl-4-nitro-1H-pyrazoleHCID 10725815tert-Butyl 3-butyn-1-ylcarbamate2회

생성물 1

HCID 86680009tert-butyl 4-(1-methyl-4-nitro-1H-pyrazol-5-yl)but-3-ynylcarbamate수율 78.5%

시약·촉매·용매 4

HCID 11979704Tetrakis(triphenylphosphine)palladium촉매
HCID 178418397
HCID 178418397, 화합물
촉매
HCID 8471Triethylamine용매
HCID 8857Ethyl Acetate용매

실험 절차

A solution of tert-butyl 3-butyn-1-ylcarbamate (123 mg, 0.728 mmol) in NEt3 (4 mL) was treated with 5-bromo-1-methyl-4-nitro-1H-pyrazole (100 mg, 0.485 mmol) and copper(I) bromide dimethyl sulfide complex (10 mg, 0.049 mmol). The mixture was degassed four times by evacuating and refilling with nitrogen gas before tetrakis(triphenylphosphine)-palladium(0) (28 mg, 0.024 mmol) was added. Degassing was repeated twice and the reaction mixture was stirred at room temperature for 20 hr. More tert-butyl 3-butyn-1-ylcarbamate (123 mg, 0.728 mmol) and copper(I) bromide dimethyl sulfide complex (10 mg, 0.049 mmol) were added and the mixture was degassed three times. Tetrakis(triphenylphosphine)palladium(0) (28 mg, 0.024 mmol) was added and the reaction mixture was stirred at room temperature for 48 hr. The mixture was diluted with EtOAc (100 mL) and washed with water (20 mL) and brine (20 mL). The organic layer was separated, dried over MgSO4 and the solvent removed under reduced pressure. Purification of the residue via silica gel column chromatography (30-40% EtOAc/isohexane) gave tert-butyl 4-(1-methyl-4-nitro-1H-pyrazol-5-yl)but-3-ynylcarbamate as a yellow oil (112 mg, 78%). 1H NMR (400 MHz, CDCl3) δ 8.05 (s, 1H), 5.03 (s, 1H), 3.94 (s, 3H), 3.46 (q, J=6.4 Hz, 2H), 2.79 (t, J=6.4 Hz, 2H), 1.67-1.27 (m, 9H).

후처리

  1. customThe mixture was degassed four times
  2. customby evacuating
  3. additionwas added
  4. customDegassing
  5. customthe mixture was degassed three times
  6. stirringthe reaction mixture was stirred at room temperature for 48 hr
  7. washwashed with water (20 mL) and brine (20 mL)
  8. customThe organic layer was separated
  9. dry with materialdried over MgSO4
  10. customthe solvent removed under reduced pressure
  11. customPurification of the residue via silica gel column chromatography (30-40% EtOAc/isohexane)

출처 및 근거

ORD 기록
ord-1d9dfd9994604fdbb5ba61bfe70259ad
출처 데이터셋
uspto-grants-2013_12
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08614206B2

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