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[ CAS No. 5228-52-4 ]

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2D
Chemical Structure| 5228-52-4
Chemical Structure| 5228-52-4
Structure of 5228-52-4 *Storage: {[proInfo.prStorage]}

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Product Details of [ 5228-52-4 ]

CAS No. :5228-52-4MDL No. :MFCD18375231
Formula : C9H11N3 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :161.20Pubchem ID :19354423
Synonyms :

Computed Properties of [ 5228-52-4 ]

TPSA : 43.8 H-Bond Acceptor Count : 2
XLogP3 : 1.2 H-Bond Donor Count : 1
SP3 : 0.22 Rotatable Bond Count : 1

Safety of [ 5228-52-4 ]

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 [ 5228-52-4 ]

  • Downstream synthetic route of [ 5228-52-4 ]

[ 5228-52-4 ] Synthesis Path-Downstream   1~2

  • 2
  • 2-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-5-methoxy-2-oxopyridin-1(2H)-yl}butanoic acid [ No CAS ]
  • [ 5228-52-4 ]
  • 2-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-5-methoxy-2-oxopyridin-1(2H)-yl}-N-(2-ethyl-2H-indazol-5-yl)butanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In ethyl acetate; at 50.0℃; for 1.0h; 100 mg (0.22 mmol) 2-{4-[5-chloro-2-(4-chloro-1 H-i ,2,3-triazol-1 -yl)phenyl]-5-methoxy-2-oxopyridin- 1 (2H)-yl }butanoic acid (racemate) were dissolved in 5 ml pyridine and subsequently0.52 ml propylphosphonic anhydride (T3P. 50% solution in ethyl acetate) were added. The reactionmixture was heated to 50C and then 46 mg (0.28 mmol) <strong>[5228-52-4]2-ethyl-2H-indazol-5-amine</strong> were added, After addition, the mixture was stirred for one hour at 50C, then brought to room temperature and concentrated under reduced pressure. The residue was purified by preparative RP-HPLC (Column:Chromatorex Ci 8 10 jim 250 mm x 30 mm; eluent A: water, eluent B: acetonitrile; gradient: 0.0 mm 30% B; 4.5 mm 50% B; 11.5 mm 70% B; 12 mm 100% B; 14.75 mm 30% B; flow: 50ml/min). Yield: 95 mg (77% of theory).LC/MS [Method 19]: R = 1.75 mm; MS (ESIpos): m/z = 566 (M+H),?H-NMR (400 MHz, DMSO-d6): oe [ppm]= 10.36 (s, 1H), 8.63 (s, 1H), 8.29 (s, 1H), 8.12 (d, 1H),7.81-7.74 (m, 3H), 7.56 (d, 1H), 7.27 (dd, 1H), 7.24 (s, 1H), 6.47 (s, 1H), 5.60 (dd, 1H), 4.41 (q, 2H), 3.32 (s, 3H), 2.18-1.98 (m, 2H), 1.49 (t, 3H), 0.83 (t, 3H).
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