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CAS No. : | 1315611-68-7 | MDL No. : | MFCD25476529 |
Formula : | C6H6F2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YAVWHAMGXOMEMK-UHFFFAOYSA-N |
M.W : | 144.12 | Pubchem ID : | 84648931 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.71 |
TPSA : | 38.91 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) : | -6.36 cm/s |
Log Po/w (iLOGP) : | 1.01 |
Log Po/w (XLOGP3) : | 1.16 |
Log Po/w (WLOGP) : | 2.13 |
Log Po/w (MLOGP) : | 1.16 |
Log Po/w (SILICOS-IT) : | 1.51 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.84 |
Solubility : | 2.07 mg/ml ; 0.0144 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.57 |
Solubility : | 3.86 mg/ml ; 0.0268 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.25 |
Solubility : | 0.812 mg/ml ; 0.00564 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H312-H332 | 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 |
---|---|---|
770 mg | With copper(I) oxide; ammonium hydroxide; potassium carbonate; N,N`-dimethylethylenediamine In ethylene glycol for 22 h; Reflux | Step 2: Synthesis of (6-difluoromethyl)pyridin-2-amine (0398) 13 ml of aqueous ammonia (28 wt. percent) and 250 mg (1.81 mmol) of potassium carbonate were added at room temperature to a mixed solution of 1.86 g (8.94 mmol) of 2-bromo-6-(fluoromethyl)pyridine, 64 mg (0.447 mmol) of copper(1) oxide, 80 mg (0.908 mmol) of N,N′-dimethylethylenediamine and 18 ml ethylene glycol. After completion of the addition, said reaction mixture liquid was stirred for 22 hours with heating under reflux. After completion of the stirring, the reaction was stopped by addition of 30 ml of water, and said reaction liquid was extracted with ethyl acetate (2×20 ml). The organic layer obtained was washed with water, then dried with anhydrous sodium sulfate, and the solvent distilled off under reduced pressure. The residue obtained was purified by silica gel chromatography (n-hexane:ethyl acetate=9:1 to 6:4), and 770 mg of the desired compound were obtained as a colorless liquid. (0399) 1H-NMR (CDCl3, Me4Si, 300 MHz): δ 7.53 (dd, 1H, J=7.2 Hz, 8.1 Hz), 6.94 (d, 1H, J=7.2 Hz), 6.57 (d, 1H, J=8.1 Hz), 6.42 (t, 1H, J=56 Hz), 4.58 (brs, 2H). |
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