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CAS No. : | 38186-86-6 | MDL No. : | MFCD11226507 |
Formula : | C6H3ClFNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YICIHICLGVXCGP-UHFFFAOYSA-N |
M.W : | 175.54 | Pubchem ID : | 11513841 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.16 |
TPSA : | 50.19 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) : | -6.35 cm/s |
Log Po/w (iLOGP) : | 1.2 |
Log Po/w (XLOGP3) : | 1.44 |
Log Po/w (WLOGP) : | 1.99 |
Log Po/w (MLOGP) : | -0.08 |
Log Po/w (SILICOS-IT) : | 1.82 |
Consensus Log Po/w : | 1.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.17 |
Solubility : | 1.18 mg/ml ; 0.00671 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.1 |
Solubility : | 1.4 mg/ml ; 0.00795 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.29 |
Solubility : | 0.898 mg/ml ; 0.00512 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
49% | at 100℃; for 4 h; | To a solution of 2-chloro-3-fluoro-5-methylpyridine (512 mg, 3.S2mmol) in pyridine (2.5 mL) and water (2.5 mL) was added one portion of potassium permanganate (1.1 g, 6.9 mmol). The reaction mixture was heated to 100 °C. Two more equal portion of potassium permanganate (for a total of 3.3 g, 20.7 mmol) were added afterrespectively 1 h and 2 h of stirring at 100 °C. When needed, the solid accumulated in the condenser were washed down with water and pyridine. After another 1 h of stirring at 100 °C, the reaction mixture was cooled down to room temperature. The reaction mixture was quenched with saturated aqueous Na2S2O3 and stirred 30 minutes. The mixture was filtered, then acidified to pH 2 with HC1 5 M. The aqueous layer was extracted with EtOAc (3x). The combined organics were washed with brine (lx), dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by silica gel flash chromatography eluting with 90percent to 70percent PE-EtOAc gradient to give the title compound as a white solid (300 mg, 49percent). |
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