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[ CAS No. 935273-86-2 ] {[proInfo.proName]}

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Chemical Structure| 935273-86-2
Chemical Structure| 935273-86-2
Structure of 935273-86-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 935273-86-2 ]

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Product Details of [ 935273-86-2 ]

CAS No. :935273-86-2 MDL No. :MFCD18909480
Formula : C12H12F2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RRSMHVQRSRIXGF-UHFFFAOYSA-N
M.W : 226.22 Pubchem ID :56592986
Synonyms :

Calculated chemistry of [ 935273-86-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.75
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.236 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.256 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0269 mg/ml ; 0.000119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 935273-86-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 935273-86-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 935273-86-2 ]

[ 935273-86-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 198995-91-4 ]
  • [ 935273-86-2 ]
YieldReaction ConditionsOperation in experiment
71% With diethylamino-sulfur trifluoride; In dichloromethane; at 20℃; for 16h;Inert atmosphere; To a solution of benzyl 3- oxocyclobutanecarboxylate (1.23g, 6.03 mmol) in DCM (35 mL) was added DAST (0.8 mL, 6.03 mmol) dropwise under nitrogen. The mixture was stirred at r.t. for 16 h and then diluted with DCM. After washed successively in sequence with saturated sodium bicarbonate, IN aq. hydrochloric acid, and brine, the organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by silica gel chromatography with 93% hexane / EtOAc as eluent to give the desired compound as an oil (1 g, 71% yield). 1H NMR (400 MHz, CDC13): delta 7.47 - 7.27 (m, 5H), 5.16 (s, 2H), 3.09 - 2.95 (m, 1H), 2.90 - 2.60 (m, 4H).
71% With diethylamino-sulfur trifluoride; Step B: Benzyl 3,3-difluorocyclobutanecarboxylate To a solution of <strong>[198995-91-4]benzyl 3-oxocyclobutanecarboxylate</strong> (1.23 g, 6.03 mmol) in DCM (35 mL) was added DAST (0.8 mL, 6.03 mmol) dropwise under nitrogen. The mixture was stirred at r.t. for 16 h and then diluted with DCM. After washed successively in sequence with saturated sodium bicarbonate, 1N aq. hydrochloric acid, and brine, the organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by silica gel chromatography with 93% hexane/EtOAc as eluent to give the desired compound as an oil (1 g, 71% yield). 1H NMR (400 MHz, CDCl3): delta 7.47-7.27 (m, 5H), 5.16 (s, 2H), 3.09-2.95 (m, 1H), 2.90-2.60 (m, 4H).
36.54% With dimethylaminosulphur trifluoride; In dichloromethane; at -60 - 15℃; for 10h; To benzyl 3-oxocyclobutane-carboxylate(1.0 g, 4.9 mmol) in dichloromethane(35 mL), was added dropwise DAST(1.6 g, 9.8 mmol) at -60C. After adding, the reaction mixture was warmed slowly to 15C and stirred for 10 hours. After TLC showed that the reaction was completed, the reaction mixture was cooled to 0C. Saturated sodium bicarbonate solution(10 mL) for quenching reaction, the water phase was extracted with dichloromethane(30 mL*2). The organic phase was combined, washed with saturated salt water(10 mL), dried with anhydrous sodium sulfate, filtered and concentrated under vacuum. The residue was purified through silica gel column chromatography (petroleum ether/ethyl acetate=20:1?10:1) to give benzyl 3,3-difluorocyclobutane carboxylate(450 mg, 36.54% yield) as a colorless oil. MS (ESI) Calcd. for C12H12F2O2 [M+H]+ 227, Found 227.
With ethanol; diethylamino-sulfur trifluoride; In dichloromethane; for 12h; Benzyl 3-oxocyclobutanecarboxylate (2-B) (1.23 g, 6.03 mmol) was dissolved in methylene chloride (35 ml). DAST (8.0 ml, 6.03 mmol) was added under nitrogen, followed by anhydrous ethanol (0.4 ml, 7.23 mmol). The mixture was stirred for 12 hours before it was diluted with methylene chloride, washed successively with saturated sodium bicarbonate, IN aq. hydrochloric acid, and brine. The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by silica gel chromatography with 93% hexane/ethyl acetate as eluent to give <n="25"/>2-C as an oil. lH NMR (500 MHz, CDCI3): delta 2.81-2.93 (4H, m), 3.01- 3.04 (IH, m), 5.20 (2H, s), 7.36- 7.42 (5H, m) ppm.
With diethylamino-sulfur trifluoride; In ethanol; dichloromethane; for 12h; Step B:Benzyl 3-oxocyclobutanecarboxylate (2-B) (1.23 g, 6.03 mmol) was dissolved in methylene chloride (35 ml). DAST (8.0 ml, 6.03 mmol) was added under nitrogen, followed by anhydrous ethanol (0.4 ml, 7.23 mmol). The mixture was stirred for 12 hours before it was diluted with methylene chloride, washed successively with saturated sodium bicarbonate, 1N aq. hydrochloric acid, and brine. The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by silica gel chromatography with 93% hexane/ethyl acetate as eluent to give 2-C as an oil.
With diethylamino-sulfur trifluoride; Step B: Benzyl 3,3-difluorocyclobutanecarboxylate To a solution of <strong>[198995-91-4]benzyl 3-oxocyclobutanecarboxylate</strong> (1.23 g, 6.03 mmol) in DCM (35 mL) was added DAST (0.8 mL, 6.03 mmol) dropwise under nitrogen. The mixture was stirred at room temperature for 16 h and then diluted with DCM. After successive washes with saturated sodium bicarbonate, 1N aq. hydrochloride acid, and brine, the organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by silica gel chromatography with 93% hexane/EtOAc as eluent to give the desired compound as an oil. 1H NMR (400 MHz, CDCl3): delta 7.47-7.27 (m, 5H), 5.16 (s, 2H), 3.09-2.95 (m, 1H), 2.90-2.60 (m, 4H).
With diethylamino-sulfur trifluoride; In dichloromethane; at 20℃; for 16h;Inert atmosphere; Step B: Benzyl 3,3-difluorocyclobutanecarboxylate. To a solution of benzyl 3- oxocyclobutanecarboxylate (1.23g, 6.03 mmol) in DCM (35 mL) was added DAST (0.8 mL, 6.03 mmol) dropwise under nitrogen. The mixture was stirred at room temperature for 16 h and then diluted with DCM. After successive washes with saturated sodium bicarbonate, IN aq. hydrochloride acid, and brine, the organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by silica gel chromatography with 93% hexane / EtOAc as eluent to give the desired compound as an oil. H NMR (400 MHz, CDC13): delta 7.47 - 7.27 (m, 5H), 5.16 (s, 2H), 3.09 - 2.95 (m, 1H), 2.90 - 2.60 (m, 4H).
With diethylamino-sulfur trifluoride; In dichloromethane; at 20℃; for 16h;Inert atmosphere; To a solution of <strong>[198995-91-4]benzyl 3-oxocyclobutanecarboxylate</strong> (1 .23g, 6.03 mmol) in DCM (35 mL) was added DAST (0.8 mL, 6.03 mmol) dropwise under nitrogen. The mixture was stirred at room temperature for 16 hand then diluted with DCM. After successive washes with saturated sodium bicarbonate, iN aq. hydrochloride acid, and brine, the organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude product was purified by silica gel chromatography with 93% hexane EtOAc as eluent to give the desired compound as an oil. ?H NMR (400 MHz, CDC13): 7.47 -7.27 (m, 511), 5.16 (s, 211), 3.09 -2.95 (m, 111), 2.90 -2.60 (m, 411).
With diethylamino-sulfur trifluoride; In dichloromethane; at 20℃; for 16h;Inert atmosphere; Step B: Benzyl 3, 3-difluorocyclobutanecarboxylate. To a solution of benzyl 3- oxocyclobutanecarboxylate (1 .23g, 6.03 mmol) in DCM (35 mL) was added DAST (0.8 mL, 6.03 mmol) dropwise under nitrogen. The mixture was stirred at room temperature for 16 h and then diluted with DCM . After successive washes with saturated sodium bicarbonate, IN aq. hydrochloride acid, and brine, the organic layer was dried over anhydrous sodium sulfate, filtered and concentrated. The crude product waspurifiedby silica gel chromatography with 93% hexane / EtOAc as eluent to give the desired compound as an oiL H NMR (400MHz, CDC13): delta 7.47 - 7.27 (m, 5H), 5.16 (s, 2H), 3.09 - 2.95 (m, 1H), 2.90 - 2.60 (m, 4H).

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