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[ CAS No. 1036738-82-5 ]

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2D
Chemical Structure| 1036738-82-5
Chemical Structure| 1036738-82-5
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Product Details of [ 1036738-82-5 ]

CAS No. :1036738-82-5MDL No. :MFCD19440953
Formula : C9H14N2O2S Boiling Point : -
Linear Structure Formula :-InChI Key :-
M.W :214.29Pubchem ID :44249484
Synonyms :

Computed Properties of [ 1036738-82-5 ]

TPSA : 69.6 H-Bond Acceptor Count : 4
XLogP3 : 0.3 H-Bond Donor Count : 0
SP3 : 0.89 Rotatable Bond Count : 2

Safety of [ 1036738-82-5 ]

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 [ 1036738-82-5 ]

  • Upstream synthesis route of [ 1036738-82-5 ]
  • Downstream synthetic route of [ 1036738-82-5 ]

[ 1036738-82-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1036738-79-0 ]
  • [ 1036738-82-5 ]
YieldReaction ConditionsOperation in experiment
91.3%
Stage #1: at 55 - 60℃; for 6 h;
Stage #2: With potassium hydrogencarbonate In water; toluene; acetonitrile at 25 - 30℃;
Compound A1a (50.Og, 215 mmol) and acetonitrile (200 ml_) were charged to a 1 liter jacketed flask and were heated to 55 to 600C. Phosphorous oxychloride (POCI3, 50.1 g, 323 mmol) was added, keeping the temperature at about 60 0C. The reaction was kept at 60 0C for about 6 hours, at which time toluene (250 ml_) was added. The reaction was allowed to cool to 25 0C and was slowly quenched with saturated aqueous potassium bicarbonate (350 ml_), keeping the temperature below 30 0C. The layers were separated, and the aqueous layer was extracted with toluene (200 ml_). The organic layers were combined, washed with brine (75 ml_) and dried over anhydrous magnesium sulfate. The organic layer was then filtered, and the solvent was removed under reduced pressure to yield 42.1 g (91.3percent) of compound A2a as an off-white solid. <n="35"/>1H NMR (CDCI3, 400 MHz): δ 3.44 - 3.42 (4H, m), 2.89 (1 H, tt, J = 6.0, 4.8 Hz), 2.27 (1 H, tt, J = 8.0, 4.8 Hz), 2.05 - 1.97 (4H, m), 1.19 (2H1 m), 1.03 (2H, m). MP: 91.90C.
Reference: [1] Patent: WO2008/79284, 2008, A1, . Location in patent: Page/Page column 33-34
  • 2
  • [ 1036738-89-2 ]
  • [ 1036738-82-5 ]
YieldReaction ConditionsOperation in experiment
78.2%
Stage #1: With potassium <i>tert</i>-butylate In tetrahydrofuran at -15 - 0℃; for 1.16667 - 2 h;
Stage #2: With citric acid In tetrahydrofuran; water
With reference to Step 3 of Scheme MB (above) potassium te/t-butoxide (2.19 g, 17.9 mmol) was dissolved in THF (3OmL) and cooled to -15 0C. Compound 2Bc was separately dissolved in tetrahydrofuran (20 mL) and charged to an addition funnel. Compound 2Bc in tetrahydrofuran was then added to the solution of potassium terf-butoxide over about 10 minutes, keeping <n="37"/>the temperature below O 0C. The reaction was allowed to stir at -15 0C for about 1 to 2 hours, and was quenched with 10percent aqueous citric acid (50 ml_). The mixture was extracted with ethyl acetate (60 ml_), and the organic layer was washed with water (10 ml_), and brine (10 ml_). The solvent was removed under reduced pressure to yield crude compound A2a, which was then washed with MTBE (3 x 15 mL) to yield 2.01 g (78.2percent) of compound A2a. The 1H spectrum was identical to that of compound A2a formed in example 2.
Reference: [1] Patent: WO2008/79284, 2008, A1, . Location in patent: Page/Page column 35-36
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