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[ CAS No. 1031417-41-0 ]

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2D
Chemical Structure| 1031417-41-0
Chemical Structure| 1031417-41-0
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Product Details of [ 1031417-41-0 ]

CAS No. :1031417-41-0MDL No. :MFCD14585353
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :176.17Pubchem ID :53408503
Synonyms :

Computed Properties of [ 1031417-41-0 ]

TPSA : 66 H-Bond Acceptor Count : 3
XLogP3 : 1.4 H-Bond Donor Count : 2
SP3 : 0.11 Rotatable Bond Count : 1

Safety of [ 1031417-41-0 ]

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 [ 1031417-41-0 ]

  • Upstream synthesis route of [ 1031417-41-0 ]
  • Downstream synthetic route of [ 1031417-41-0 ]

[ 1031417-41-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 124-38-9 ]
  • [ 156454-43-2 ]
  • [ 1031417-41-0 ]
YieldReaction ConditionsOperation in experiment
86.6%
Stage #1: With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 0.333333 h;
Stage #2: With sec.-butyllithium In tetrahydrofuran; cyclohexane; mineral oil at -78℃; for 4 h;
To a solution of 5-bromo-7-methylindazole, (purchased from PharmaLab, Morrisville, PA) (2.00 g, 9.47 mmol) in anhydrous THF (50 ml) was added NaH (570 mg, 14.25 mmol; 60percent suspension in mineral oil) at room temperature. After 20 minutes the mixture was cooled to -78 0C and sec-butyllithium (1.4 M in cyclohexane, 17 ml; 23.8 mmol) was added drop wise and the resulting mixture was stirred for 4 hours. Dry CO2 was then bubbled through the reaction mixture for 1 hour while allowing warming to room temperature. It was then stirred at room temperature overnight. 1 N HCI was added and the solution extracted with EtOAc. The organic layer was washed with saturated aqueous NaCI, dried (MgSO4), then filtered and concentrated. The residue was re-dissolved in MeOH, filtered, then concentrated to provide the product as a brown solid (1.445 g, 86.6percent). 1H NMR (DMSO-d6) δ 8.23 (s, 1H), 8.17 (s, 1H), 7.65 (s, 1H), 2.46 (s, 3H). LC/MS ES+ 177 (MH+).
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 2, p. 935 - 942
[2] Patent: WO2008/65508, 2008, A1, . Location in patent: Page/Page column 27
[3] Synthetic Communications, 2012, vol. 42, # 13, p. 1914 - 1921
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