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CAS No. : | 844648-22-2 | MDL No. : | MFCD11518474 |
Formula : | C9H6F2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OJVRCPGUGZXUAP-UHFFFAOYSA-N |
M.W : | 184.14 | Pubchem ID : | 46835427 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.93 |
TPSA : | 26.3 Ų |
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) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.74 |
Log Po/w (XLOGP3) : | 1.58 |
Log Po/w (WLOGP) : | 2.77 |
Log Po/w (MLOGP) : | 1.89 |
Log Po/w (SILICOS-IT) : | 3.21 |
Consensus Log Po/w : | 2.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.32 |
Solubility : | 0.884 mg/ml ; 0.0048 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.74 |
Solubility : | 3.33 mg/ml ; 0.0181 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.42 |
Solubility : | 0.0708 mg/ml ; 0.000385 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | at 50℃; for 1.5 h; | At a temperature of 50 0C, 3-(3,5-difluorophenoxy)propanoic acid (20.0 g, 99 mol) was dissolved portion-wise into 60 ml of concentrated sulfuric acid. The resulting yellow-green solution was stirred for 1.5 hours at 50 0C, cooled to room temperature, and poured on ice water (800 ml). After a period of 1 hour, the colourless precipitate was isolated by filtration and washed with water. The title compound was dried over phosphorous pentaoxide: 15.69 g of a colourless solid, 86 percent yield |
84% | at 10 - 50℃; Large scale | 345 kg of concentrated sulfuric acid was introduced into the reactor A,After cooling to 10 ° C, 142 kg of 3- (3,5-difluorophenoxy) propanoic acid was added dropwise.50 After stirring,After the reaction was completed, the reaction mixture was cooled to 20 ° C.1421 kg of purified water was charged into the reactor B,0 & gt; C.The reaction product of the reactor A was slowly dropped into the reactor B while maintaining the temperature at 10 ° C or lower, and 1890 kg of dichloromethane was added and stirred.After separating the organic layer,1421 kg of purified water was added and the pH was adjusted to 7.5 using a 5percent sodium carbonate aqueous solution (14 kg of sodium carbonate + 284 kg of purified water).The organic layer was separated, concentrated in vacuo at 40 & lt; 0 &483 kg of heptane was added and stirred.After filtration, it was vacuum-dried at 40 DEG C,5,7-difluorochroman-4-one (109 kg, 84percent). |
73% | Stage #1: With thionyl chloride In toluene for 1.5 h; Heating / reflux Stage #2: With trifluorormethanesulfonic acid In chloroform at -65 - 20℃; for 2 h; Stage #3: With sodium hydroxide In chloroform; water |
To a solution of 3-(3,5-difluorophenoxy)-propionic acid (1.11 g, 5.49 mol) in toluene (10 mL) was added thionyl chloride (2.0 mL, 27 mmol). The solution was heated at reflux for 1.5 h, then was concentrated in vacuo. The residue was dissolved in CHCl3 (10 mL), cooled to -65° C., and treated dropwise with trifluoromethanesulfonic acid (0.73 mL, 8.2 mmol). The mixture was allowed to warm to room temperature with stirring over 2 h. After the addition of H2O, the layers were separated. The organic layer was washed with 1 N NaOH, then dried over MgSO4, filtered, concentrated, and purified by flash chromatography (hexanes/EtOAc) to provide the title compound (0.73 g, 73percent). TLC (silica, 50percent EtOAc/hexanes): Rf=0.43. 1H NMR (400 MHz, CDCl3): 6.52-6.47 (m, 2H), 4.54 (t, J=6.4 Hz, 2H), 2.80 (t, J=6.4 Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With trifluorormethanesulfonic acid In water at 80℃; for 2 h; | STEP 7: 5,7-Difluoro-2,3-dihydro-4H-chromen-4-one A mixture of methyl 3-(3,5-difluorophenoxy)propanoate (11.6 g, 53.7 mmol, STEP 6) and trifluoromethanesulfonic acid (23.2 mL, 2.0 mL/g of substrate) was stirred at 80° C. for 2 hours. After cooling to room temperature, the reaction mixture was diluted with water (120 mL), and extracted with toluene (120 mL). The organic layer was washed successively with aqueous solution of potassium carbonate (50 mL), water (50 mL), and dried over magnesium sulfate. The organic mixture was concentrated in vacuum to afford the title compound (8.75 g, 88percent) as a white solid, which was used in the next step without further purification. 1H NMR (CDCl3, 270 MHz) δ: 6.51-6.40 (m, 2H), 4.55-4.50 (m, 2H), 2.86-2.75 (m, 2H) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | at 10 - 50℃; Large scale | 30 kg of concentrated sulfuric acid was added to reactor A.11 kg of 3- (3,5-difluorophenoxy) propanenitrile was added at 10 to 20 ° C,The mixture was heated to 50 DEG C and stirred. When the reaction was completed, it was cooled to room temperature.Reactor B was charged with 100 L of purified water and cooled to 0 .Reactant A was charged to Reactor B.110 L of dichloromethane was added, and 5percentThe pH was adjusted to 7 using an aqueous solution of sodium hydroxide.After stirring, the organic layer was separated.After concentrating under reduced pressure, 55 L of heptane was added, stirred, and filtered. Vacuum drying at 40 ° C yielded 5,7-difluorochroman-4-one (9 kg, 80percent). |
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