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[ CAS No. 785777-90-4 ]

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Cat. No.: {[proInfo.prAm]}
2D
Chemical Structure| 785777-90-4
Chemical Structure| 785777-90-4
Structure of 785777-90-4 *Storage: {[proInfo.prStorage]}

Quality Control of [ 785777-90-4 ]

Related Doc. of [ 785777-90-4 ]

SDS
Alternatived Products of [ 785777-90-4 ]
Alternatived Products of [ 785777-90-4 ]

Product Details of [ 785777-90-4 ]

CAS No. :785777-90-4MDL No. :MFCD15528725
Formula : C5H2BrF3N2O Boiling Point : -
Linear Structure Formula :-InChI Key :N/A
M.W :242.98Pubchem ID :11817374
Synonyms :

Computed Properties of [ 785777-90-4 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 785777-90-4 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 785777-90-4 ]

  • Downstream synthetic route of [ 785777-90-4 ]

[ 785777-90-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 104048-92-2 ]
  • [ 785777-90-4 ]
YieldReaction ConditionsOperation in experiment
With bromine; potassium acetate; acetic acid; at 80.0℃; for 2.0h; The title compound was prepared using a modified procedure based on Ondi, L. et al., Eur. J. Org. Chem. 2 A mixture of 4-(trifluoromethyl)pyrimidin-2-ol (6.05g, 36.9mmol), KOAc (10.85g, 3eq.), acetic acid (80mL), and bromine (5.9g, leq.) was heated for 2h at 80 C. After being cooled to rt, the mixture was concentrated. The residue was partitioned between EtOAc and water. The aqueous layer was extracted with EtOAc (2x). The combined organic layers were washed with brine, dried over Na2S04. After filtration and concentration, the crude white solid product (9.38g, quant, yield) was used for next steps without further purification. A mixture of 5-bromo-4-(trifluoromethyl)pyrimidin-2-ol (1.35g, 5.56mmol), POCI3 (15mL), and DMF(2 drops, cat. Amount) was heated for 2h at 80 C. The mixture was cooled to 0 C by ice/water bath. Some ice pellets were added to the stirred mixture (exotherm). After stirring for 20min. (the ice added should have melted), some sat. aq. NaHCC"3 (c.a. 15mL) was added carefully to neutralize some acid. The mixture was extracted with hexanes (3x). The combined organic layers were washed with brine, dried over Na2S04. After filtration and concentration (by rotavapor only The product is volatile), 5-bromo-2- chloro-4-(trifluoromethyl)pyrimidine, as a clear oil (1.32g, 91% yield) was used as crude for next steps without further purification.
9.38g With bromine; potassium acetate; acetic acid; at 80.0℃; for 2.0h; A mixture of 4-(trifluoromethyl)pyrimidin-2-ol (6.05g, 36.9mmol), KOAc (10.85g, 3eq.), acetic acid (80mL), and bromine (5.9g, leq.) was heated for 2h at 80 C.After being cooled to rt, the mixture was concentrated. The residue was partitioned between EtOAc and water. The aqueous layer was extracted with EtOAc (2x). The combined organic layers were washed with brine, dried over Na2S04. After filtration and concentration, the crude white solid product (9.38g, quant, yield) was used for next steps without further purification.
  • 2
  • [ 785777-90-4 ]
  • 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With trichlorophosphate; In N,N-dimethyl-formamide; at 80.0℃; for 2.0h; A mixture of <strong>[785777-90-4]5-bromo-4-(trifluoromethyl)pyrimidin-2-ol</strong> (1.35g, 5.56mmol), POCl3 (15mL), and DMF(2 drops, cat. Amount) was heated for 2h at 80 C. The mixture was cooled to 0 C by ice/water bath. Some ice pellets were added to the stirred mixture(exotherm). After stirring for 20min. (the ice added should have melted), some sat. aq.NaHC03 (c.a. 15mL) was added carefully to neutralize some acid. The mixture was extracted with hexanes (3x). The combined organic layers were washed with brine, dried over Na2S04. After filtration and concentration (by rotavapor only The product is volatile), 5-bromo-2- chloro-4-(trifluoromethyl)pyrimidine, as a clear oil (1.32g, 91% yield) was used as crude for next steps without further purification.
With N,N-dimethyl-formamide; trichlorophosphate; at 80.0℃; for 2.0h; The title compound was prepared using a modified procedure based on Ondi, L. et al., Eur. J. Org. Chem. 2 A mixture of 4-(trifluoromethyl)pyrimidin-2-ol (6.05g, 36.9mmol), KOAc (10.85g, 3eq.), acetic acid (80mL), and bromine (5.9g, leq.) was heated for 2h at 80 C. After being cooled to rt, the mixture was concentrated. The residue was partitioned between EtOAc and water. The aqueous layer was extracted with EtOAc (2x). The combined organic layers were washed with brine, dried over Na2S04. After filtration and concentration, the crude white solid product (9.38g, quant, yield) was used for next steps without further purification. A mixture of <strong>[785777-90-4]5-bromo-4-(trifluoromethyl)pyrimidin-2-ol</strong> (1.35g, 5.56mmol), POCI3 (15mL), and DMF(2 drops, cat. Amount) was heated for 2h at 80 C. The mixture was cooled to 0 C by ice/water bath. Some ice pellets were added to the stirred mixture (exotherm). After stirring for 20min. (the ice added should have melted), some sat. aq. NaHCC"3 (c.a. 15mL) was added carefully to neutralize some acid. The mixture was extracted with hexanes (3x). The combined organic layers were washed with brine, dried over Na2S04. After filtration and concentration (by rotavapor only The product is volatile), 5-bromo-2- chloro-4-(trifluoromethyl)pyrimidine, as a clear oil (1.32g, 91% yield) was used as crude for next steps without further purification.
  • 3
  • [ 785777-90-4 ]
  • (R)-methyl 2-(5-bromo-4-(trifluoromethyl)pyrimidin-2-yl)-1-isopropyl-7-(methylsulfonyl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine-8-carboxylate [ No CAS ]
  • 4
  • [ 785777-90-4 ]
  • [ 104048-92-2 ]
  • 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With bromine; acetic acid; trichlorophosphate; In N,N-dimethyl-formamide; Preparation 6 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine The title compound was prepared using a modified procedure based on Ondi, L. et al., Eur. J. Org. Chem. 2004, 3714. A mixture of 4-(trifluoromethyl)pyrimidin-2-ol (6.05 g, 36.9 mmol), KOAc (10.85 g, 3 eq.), acetic acid (80 mL), and bromine (5.9 g, 1 eq.) was heated for 2 h at 80 C. After being cooled to rt, the mixture was concentrated. The residue was partitioned between EtOAc and water. The aqueous layer was extracted with EtOAc (2*). The combined organic layers were washed with brine, dried over Na2SO4. After filtration and concentration, the crude white solid product (9.38 g, quant. yield) was used for next steps without further purification. A mixture of <strong>[785777-90-4]5-bromo-4-(trifluoromethyl)pyrimidin-2-ol</strong> (1.35 g, 5.56 mmol), POCl3 (15 mL), and DMF (2 drops, cat. Amount) was heated for 2 h at 80 C. The mixture was cooled to 0 C. by ice/water bath. Some ice pellets were added to the stirred mixture (exotherm). After stirring for 20 min. (the ice added should have melted), some sat. aq. NaHCO3 (c.a. 15 mL) was added carefully to neutralize some acid. The mixture was extracted with hexanes (3*). The combined organic layers were washed with brine, dried over Na2SO4. After filtration and concentration (by rotavapor only! The product is volatile), 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine, as a clear oil (1.32 g, 91% yield) was used as crude for next steps without further purification.
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