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[ CAS No. 950739-21-6 ]

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2D
Chemical Structure| 950739-21-6
Chemical Structure| 950739-21-6
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Product Details of [ 950739-21-6 ]

CAS No. :950739-21-6MDL No. :MFCD22199259
Formula : C3H4BrN3 Boiling Point : -
Linear Structure Formula :-InChI Key :N/A
M.W :161.99Pubchem ID :46179974
Synonyms :

Computed Properties of [ 950739-21-6 ]

TPSA : 54.7 H-Bond Acceptor Count : 2
XLogP3 : 0.9 H-Bond Donor Count : 2
SP3 : 0.00 Rotatable Bond Count : 0

Safety of [ 950739-21-6 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H320-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 950739-21-6 ]

  • Downstream synthetic route of [ 950739-21-6 ]

[ 950739-21-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2019-34-3 ]
  • [ 950739-21-6 ]
  • N-(3-bromo-1H-pyrazol-5-yl)-3-(4-chlorophenyl)propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With 1-propanephosphonic acid cyclic anhydride; N-ethyl-N,N-diisopropylamine In dichloromethane; ethyl acetate at 20℃; for 2h; N-(3-Bromo-1H-pyrazol-5-yl)-3-(4-chlorophenyl)propanamide To a solution of 3-bromo-1H-pyrazol-5-amine (100 mg, 0.62 mmol, 1.0 equiv) in DCM (3.0 mL, 0.21 M) was added 3-(4-chlorophenyl)propanoic acid (150 mg, 0.81 mmol, 1.3 equiv), T3P (50% w/w in EtOAc, 300 mg, 0.81 mmol, 1.3 equiv), DIPEA (200 mL, 1.7 mmol, 2.7 equiv). After the addition, the mixture was stirred at rt for 2 h. The reaction mixture was concentrated in vacuo and purified by silica gel column chromatography (15-100% EtOAc in hexanes) to afford N-(3-bromo-1H-pyrazol-5-yl)-3-(4-chlorophenyl)propanamide (140 mg, 0.43 mmol, 69% yield) as a white solid. LCMS: ESI-MS m/z: 328.1 [M+H]+.
  • 2
  • [ 950739-21-6 ]
  • [ 123367-27-1 ]
  • 2-bromo-7-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% In glacial acetic acid at 80℃; for 8h; 2-Bromo-7-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine (6) To a solution of 4 (18 g, 0.10 mmol) in 50 mL acetic acid was added 3-bromo-1H-pyrazol-5-amine (5) (19.8 g, 0.12 mmol), and reaction mixture was stirred at 80 oC for 8 hours, after the reaction completed, the cooled mixture was deposited dropwise in water, and the precipitate solid was filtered, dried to provide pure intermediate 6, as 20.5 g with 73% yield as off white solid. MP: 132-134°C; 1H NMR (400 MHz, DMSO-d6): δ 6.95 (d, 1H, J = 4.6 Hz), 7.34 (s, 1H), 7.65 (d, 2H, J = 6.2 Hz), 8.52 (d, 1H, J = 4.6 Hz), 8.67 (d, 2H, J = 6.2 Hz); 13C NMR (75 MHz, DMSO-d6): δ 118.5, 120.4, 121.8, 131.5, 132.6, 132.8, 148.3, 151.4, 153.2; HRMS (ESI): m/z calculated for C11H8 N4Br [M+H]+ 274.9932, found 274.9924..
73% In glacial acetic acid at 80℃; for 8h; 2-Bromo-7-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine (6) To a solution of 4 (18 g, 0.10 mmol) in 50 mL acetic acid was added 3-bromo-1H-pyrazol-5-amine (5) (19.8 g, 0.12 mmol), and reaction mixture was stirred at 80 oC for 8 hours, after the reaction completed, the cooled mixture was deposited dropwise in water, and the precipitate solid was filtered, dried to provide pure intermediate 6, as 20.5 g with 73% yield as off white solid. MP: 132-134°C; 1H NMR (400 MHz, DMSO-d6): δ 6.95 (d, 1H, J = 4.6 Hz), 7.34 (s, 1H), 7.65 (d, 2H, J = 6.2 Hz), 8.52 (d, 1H, J = 4.6 Hz), 8.67 (d, 2H, J = 6.2 Hz); 13C NMR (75 MHz, DMSO-d6): δ 118.5, 120.4, 121.8, 131.5, 132.6, 132.8, 148.3, 151.4, 153.2; HRMS (ESI): m/z calculated for C11H8 N4Br [M+H]+ 274.9932, found 274.9924..
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