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[ CAS No. 950-81-2 ]

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2D
Chemical Structure| 950-81-2
Chemical Structure| 950-81-2
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Product Details of [ 950-81-2 ]

CAS No. :950-81-2MDL No. :MFCD00003144
Formula : C12H12N2O2 Boiling Point : -
Linear Structure Formula :-InChI Key :N/A
M.W :216.24Pubchem ID :-
Synonyms :

Computed Properties of [ 950-81-2 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 950-81-2 ]

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

Application In Synthesis of [ 950-81-2 ]

  • Upstream synthesis route of [ 950-81-2 ]
  • Downstream synthetic route of [ 950-81-2 ]

[ 950-81-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 950-81-2 ]
  • [ 83-10-3 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: With sodium chlorite; potassium phosphate monohydrate In water; <i>tert</i>-butyl alcohol at 0 - 20℃;
Stage #2: With sodium chlorate In water; <i>tert</i>-butyl alcohol
Preparation Example 11,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid; 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid, which is one of the intermediate compounds used in the synthesis of the compound of the present invention, was prepared as follows: To a mixture of 1-benzyl-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehyde (1 g, 4.624 mmol) in butyl alcohol were added to NaClO2 (1.254 g, 13.873 mmol) in an aqueous solution and potassium phosphate monobasic monohydrate (3.146 g, 23.12 mmol) in an aqueous solution slowly at 0° C. The resulting reaction mixture was slowly heated to room temperature and stirred for 10 hours. NaClO3 (1 g) was further added while monitoring the reaction. Following the addition of sodium chlorite, the reaction mixture was stirred and then extracted with ethyl acetate. The organic layer was washed with, dried with Na2SO4 and then filtered. The filtrate was concentrated under reduced pressure. The resulting residue was washed with 20percent ethyl acetate solution in small amount of hexane. The target compound was obtained as a white solid (808 mg, 3.48 mmol, 75percent yield).1H NMR (400 MHz, DMSO): 12.22 (br s, 1H), 7.61-7.42 (m, 5H), 3.36 (s, 3H), 2.59 (s, 3H).
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 5, p. 1858 - 1867
[2] Patent: US2011/183983, 2011, A1, . Location in patent: Page/Page column 20-21
[3] Pharmazie, 1956, vol. 11, p. 191,193
[4] Justus Liebigs Annalen der Chemie, 1949, vol. 563, p. 1,9
[5] Chemical and Pharmaceutical Bulletin, 1958, vol. 6, p. 374,376
[6] Patent: US2010/22529, 2010, A1, . Location in patent: Page/Page column 18
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