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CAS No. : | 75853-18-8 | MDL No. : | MFCD00010312 |
Formula : | C7H6F2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JSFGDUIJQWWBGY-UHFFFAOYSA-N |
M.W : | 144.12 | Pubchem ID : | 447153 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.49 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 1.75 |
Log Po/w (XLOGP3) : | 1.24 |
Log Po/w (WLOGP) : | 2.15 |
Log Po/w (MLOGP) : | 2.41 |
Log Po/w (SILICOS-IT) : | 2.52 |
Consensus Log Po/w : | 2.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.89 |
Solubility : | 1.84 mg/ml ; 0.0128 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.26 |
Solubility : | 7.87 mg/ml ; 0.0546 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.76 |
Solubility : | 0.249 mg/ml ; 0.00173 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.14 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-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 |
---|---|---|
20 g | at 0 - 50℃; for 1 h; | Step 1 (MW-Si):Sodium borohydride (5.3 g, 140.84 mmol) was slowly added in 3 equal portions (over 25 mm)to a solution of 2,3-difluorobenzaldehyde (20 g, 140.84 mmol) in methanol (200 mL) at 0°C.Due to the exothermic reaction the temperature raised up to ‘50°C. The reaction mixturewas stirred for 1 h and the solvent was evaporated under reduced pressure. Ethyl acetateand thereafter saturated ammonium chloride solution was added. The organic layer was separated and the aqueous layer was extracted with ethyl acetate. The combined organic layer was washed successively with water, brine; dried over anhydrous sodium sulfate and concentrated in vacuum to afford 20 g of MW-Si as a colorless liquid, further used withoutany purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20 g | With phosphorus tribromide In diethyl ether at -10℃; for 1.25 h; | Step 2 (MW-S2):Phosphorous tribromide (6.7 ml, 69.44 mmol) was added drop wise over 15 mm to a solution of MW-Si (20 g, 138.88 mmol) in diethylether (250 mL) at -10°C. The reaction mixture wasstirred for 1 h. The reaction was quenched with saturated sodium hydrogen carbonate solution. The organic layer was separated and the aqueous layer was extracted with diethylether. The combined organic layer was washed successively with water, brine; dried over anhydrous sodium sulfate and concentrated in vacuum to afford 20 g of MW-52 as a light brown liquid, further used without any purification. |
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