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[ CAS No. 25063-68-7 ]

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Chemical Structure| 25063-68-7
Chemical Structure| 25063-68-7
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Product Details of [ 25063-68-7 ]

CAS No. :25063-68-7 MDL No. :MFCD21606919
Formula : C12H12N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :248.24 g/mol Pubchem ID :91825792
Synonyms :

Safety of [ 25063-68-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
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Application In Synthesis of [ 25063-68-7 ]

  • Upstream synthesis route of [ 25063-68-7 ]
  • Downstream synthetic route of [ 25063-68-7 ]

[ 25063-68-7 ] Synthesis Path-Upstream   1~3

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  • [ 2033-24-1 ]
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  • [ 25063-68-7 ]
YieldReaction ConditionsOperation in experiment
72% at 100℃; for 2 h; To a preheated (—100 00) mixture of 3-aminopyridine (0.37g, 4.0 mmol) and 2,2-dimethyl-[1 ,3}dioxane-4,6-dione (Meidrum’s acid, 0.69 g, 4.8 mmol) was added triethyl orthoformate (4.0 mL, 24.0 mmol). The solution was stirred at 100 °C for 2 h. The reaction proceeded by changing color from yellow to wine red accompanying the formation of yellow precipitate. After cooling to room temperature, the excess liquid of triethyl orthoformate was removed via vacuumdistillation. The resulting solid was purified via silica gel chromatography using a gradient of 70 to 100percent EtOAc in hexanes.
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 2, p. 763 - 777
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 4, p. 1343 - 1361
[3] Patent: WO2017/31255, 2017, A1, . Location in patent: Paragraph 0086
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YieldReaction ConditionsOperation in experiment
68% at 260℃; for 0.833333 h; 1,5-Naphthyridin-4-ol ZS96. The solution of ZS95 (100 mg, 0.403 mmol) in diphenyl ether (3.0 mL) was refluxed for 50 min on a Bunsen burner. The mixture was then cooled to room temperature and formed precipitate was then filtered and washed with hexane. The crude product was dried, and purified by sublimation at 210 °C and 20 mbar. The yield was 40 mg (68percent). ZS96: white crystals, slowly sublimes at >200 °C. IR (ATR): 3012m, 2925s, 2855s, 2077w, 1975w, 1623s, 1583m, 1559m, 1502s, 1461m, 1421m, 1328w, 1192w, 1137w, 1073w, 977w, 885w, 818w, 779w, 724w, 682w, 590w, 546w, 481w cm-1. 1H NMR (500 MHz, CDCl3 + d-TFA, δ): 9.15 (dd, J1 = 8.8, J2 = 1.2, 1H), 9.12-9.10 (m, 1H), 8.51 (d, J = 7.4), 8.41 (dd, J1 = 8.9, J2 = 5.4, 1H), 7.19 (d, J = 7.4, 1H). 13C NMR (125 MHz, CDCl3 + d-TFA, δ): 173.25, 147.30, 144.98, 142.03, 131.98, 131.43, 121.01, 116.06. HRMS: m/z 147.05496 corresponds to molecular formula C8H6N2OH+ (error in ppm -2.22).
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 4, p. 1343 - 1361
[2] European Journal of Medicinal Chemistry, 2019, p. 32 - 50
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  • [ 25063-68-7 ]
  • [ 53454-31-2 ]
  • [ 5423-54-1 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 2, p. 763 - 777
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