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[ CAS No. 5965-59-3 ]

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2D
Chemical Structure| 5965-59-3
Chemical Structure| 5965-59-3
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Product Details of [ 5965-59-3 ]

CAS No. :5965-59-3MDL No. :MFCD08693316
Formula : C11H9NO3 Boiling Point : 331.1°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :203.19Pubchem ID :821167
Synonyms :

Computed Properties of [ 5965-59-3 ]

TPSA : 55.4 H-Bond Acceptor Count : 4
XLogP3 : 1.6 H-Bond Donor Count : 1
SP3 : 0.09 Rotatable Bond Count : 2

Safety of [ 5965-59-3 ]

Signal Word:WarningClass:N/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 [ 5965-59-3 ]

  • Upstream synthesis route of [ 5965-59-3 ]
  • Downstream synthetic route of [ 5965-59-3 ]

[ 5965-59-3 ] Synthesis Path-Upstream   1~4

  • 1
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YieldReaction ConditionsOperation in experiment
65%
Stage #1: for 24 h; Reflux
Stage #2: With sodium hydrogencarbonate In methanol; water
EXAMPLE III Synthesis of 4-quinoline triazole derivatives; Ccncral Scheme:; Methyl 4-hydroxyquinoline-2-carboxylate, 5': 500 mg of kynurenic acid (2.65 mmol) were suspended in anhydrous methanol and 40 drops of concentrated H2S04 (96percent) were added, the solution became clear. Then the reaction was heated to reflux and allowed to react under reflux for 24 hrs (until no starting material was observed in LC-MS). Then it was cooled to room temperature. The solvent was evaporated to dryness using rotatory evaporator. The produced solid was dissolved in 1 ml of methanol, and 10 ml of DDW were added. Addition of saturated sodium bicarbonate produced a white precipitate. The precipitate was filtrated and washed with diethylether. White solid, 65 percent (0.35 g). 1H NMR (DMSO, I OVA-500): (53.52 (s, 3H), 6.48 (s, 1H), 7.25 (t, 1H, J= 7.0 Hz), 7.58 (t, 1H, J= 7.0 Hz), 7.96 (d, 1H, J= 8.5 Hz), 8.05 (d, 1H, J= 8.5 Hz), 11.32 (s, 1H); LC-MS (ES+): mlz 204.09, calcd 204.06 (M+).
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 559 - 562
[2] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 20, p. 5453 - 5463
[3] Patent: WO2012/6068, 2012, A2, . Location in patent: Page/Page column 67-68
[4] Monatshefte fuer Chemie, 1921, vol. 42, p. 100[5] Monatshefte fuer Chemie, 1922, vol. 43, p. 479
[6] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 9589 - 9606
  • 2
  • [ 4916-29-4 ]
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Reference: [1] Dalton Transactions, 2012, vol. 41, # 31, p. 9373 - 9381
  • 3
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  • [ 762-42-5 ]
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Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 24, p. 13756 - 13767
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  • [ 62-53-3 ]
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Reference: [1] Dalton Transactions, 2012, vol. 41, # 31, p. 9373 - 9381
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