[ CAS No. 693248-53-2 ]

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Cat. No.: {[proInfo.prAm]}
2D
Chemical Structure| 693248-53-2
Chemical Structure| 693248-53-2
Structure of 693248-53-2

Quality Control of [ 693248-53-2 ]

Purity: {[proInfo.showProBatch.pb_purity]}

Related Doc. of [ 693248-53-2 ]

SDS

Product Details of [ 693248-53-2 ]

CAS No. :693248-53-2MDL No. :MFCD13193581
Formula :C6H8O3Boiling Point :281.2°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :128.13Pubchem ID :12204422
Synonyms :

Computed Properties of [ 693248-53-2 ]

TPSA : 46.5 H-Bond Acceptor Count : 3
XLogP3 : -0.3 H-Bond Donor Count : 1
SP3 : 0.83 Rotatable Bond Count : 1

Safety of [ 693248-53-2 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P280-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 693248-53-2 ]

  • Downstream synthetic route of [ 693248-53-2 ]

[ 693248-53-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 693248-53-2 ]
  • 3-oxabicyclo[3.1.0]hexan-6-yl-[rac-(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone [ No CAS ]
  • 2
  • [ 6638-79-5 ]
  • [ 693248-53-2 ]
  • N-methoxy-N-methyl-3-oxabicyclo[3.1.0]hexane-6-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 25.0℃; for 12.0h; A mixture of 3-oxabicyclo[3.1.0]hexane-6-carboxylicacid (trans, 300 mg, 2.34 mmol), Nu,Omicron- dimethylhydroxylamine hydrochloride (297 mg, 3.04 mmol), l-[bis(dimethylamino)methylene]-lH- l,2,3-triazolo[4,5-b]pyridinium 3-oxide hexafluorophosphate (1157 mg, 3.04 mmol) and N,N- diisopropylethylamine (756 mg, 5.85 mmol) in N,N-dimethylformamide (15 mL) was stirred at 25 C for 12 h. The reaction mixture was diluted with water (30 mL) and extracted with ethyl acetate (3 x 15 mL). The combined organic layers were washed with water (2 x 10 mL), brine (20 mL) and concentrated under reduced pressure. The residue was purified by column chromatography (silica gel, 100-200 mesh, 0 to 30% ethyl acetate in petroleum ether) to give N-methoxy-N-methyl-3- oxabicyclo[3.1.0]hexane-6-carboxamide (180 mg, 45%) as a colorless oil. NMR (400 MHz, CDCl3) delta 3.95 - 3.93 (m, 2H), 3.80 - 3.78 (m, 2H), 3.73 (s, 3H), 3.20 (s, 3H), 2.17 - 2.09 (m, 3H).
  • 3
  • [ 335255-67-9 ]
  • [ 693248-53-2 ]
  • C23H25FN2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20.0℃; General procedure: A solution of tert-butyl (2-amino-4-(4-fluorophenyl)phenyl)carbamate (12.1 g, 40.1 mmol,0.9 eq.), tetrahydro-2H-pyran-4-carboxylic acid (6.0 g, 46.1 mmol, 1.0 eq.), HATU (21.0g, 55.3 mmol, 1.2 eq.) and Huenigs base (16.1 mL, 92.3 mmol, 2.0 eq.) in DMF (60 mL) was stirred at room temperature. After completion, the reaction mixture was diluted with water. The solid was isolated by filtration and washed with pentane to afford tert-butyl (2-(tetrahydro-2H-pyran-4-carboxamido)-4-(thiophen-2-yl)phenyl)carbamate (15.1 g, 79 %yield).
  • 4
  • (S)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(piperidin-3-yl)benzofuran-3-carboxamide [ No CAS ]
  • [ 693248-53-2 ]
  • 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-(3-oxabicyclo[3.1.0]hex-6-ylcarbonyl)piperidin-3-yl]-1-benzofuran-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine; In ethyl acetate; N,N-dimethyl-formamide; at 25.0℃; for 16.0h; General procedure: These examples were synthesized using library format. To individual acid (0.07 8 mmol) in DMF (1 ml) was added DIEA (0.027 ml) then 0.266 ml T3P solution (50% in EtOAc). The solution was then treated with a 0.025 ml solution of amine (24 mg, from a solution of 576 mg amine 4 in 0.6 ml DMF). The solution was stirred at room temp for 16 h. The reaction was filtered into a 96 well plate and submitted to high throughput purification.Purification method for amides:Column: Waters Sunfire C18, 5u, 19x100 mm50m1/min8 minute run timeMobile phase A = Water + .1% Formic AcidMobile phase B = MeCN + .1% Formic AcidGradient from 10 to 75% MeCN.
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