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CAS No. : | 868636-57-1 | MDL No. : | MFCD18254252 |
Formula : | C8H8FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VYKQRIGKPZMCJM-UHFFFAOYSA-N |
M.W : | 169.15 | Pubchem ID : | 68863106 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.44 |
TPSA : | 39.19 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) : | -6.47 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 1.21 |
Log Po/w (WLOGP) : | 1.74 |
Log Po/w (MLOGP) : | 1.09 |
Log Po/w (SILICOS-IT) : | 2.07 |
Consensus Log Po/w : | 1.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.89 |
Solubility : | 2.18 mg/ml ; 0.0129 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.63 |
Solubility : | 3.97 mg/ml ; 0.0235 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.76 |
Solubility : | 0.293 mg/ml ; 0.00173 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
64% | With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 110℃; for 20h; | STEP 2. Methyl 5-fluoro-2-methvlnicotinate; A mixture of <strong>[847729-27-5]methyl 2-chloro-5-fluoronicotinate</strong> (step 1, 1.5 g, 7.91 mmol), tetrakis (triphenylphoshine)palladium (914 mg, 0.79 mmol), methyboronic acid (521 mg, 8.70 mmol) and potassium carbonate (3.28 g, 23.7 mmol) in 1,4-dioxane (20 ml) was heated at 110 C for 20 h under nitrogen atmosphere. The reaction mixture was filtered through a pad of celite (Celite(trademark) (diatomaceous earth) ) and the filtrate was concentrated. The residue was purified by flush column chromatography on silica gel eluting with hexane/ethyl acetate (20/1 to 4/1) to afford 936 mg (64%) of the title compound: ¹H-NMR (CDCl3) No. 8.49 (1 H, d, J = 3.0 Hz), 7.93 (1 H, dd, J = 3.0, 8.7 Hz), 3.94 (3H, s), 2.81 (3H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20℃; | 21.3 STEP 3. Methvl 5-fluoro-2-methylnicotinate 1-oxide; To a cooled (0 °C) solution of methyl 5-fluoro-2-methyinicotinate (step 2,936 mg, 5.53 mmol) in dichloromethane (100 ml) was added 3-chlorobenzenecarboperoxoic acid (2.38 g, 13.8 mmol) and the reaction suspension was stirred overnight at room temperature. The reaction was quenched by the addition of sat. sodium thiosulfate solution and sat. sodium bicarbonate solution was added. The whole mixture was extracted with dichloromethane. The organic phase was dried over sodium sulfate and concentrated to afford 1.12 g (quant. ) of title compound: ¹H-NMR (CDCI3) No. 8.40-8.03 (1H, m), 7.52 (1 H, dd, J = 2.3, 7.7 Hz), 3.96 (3H, s), 2.73 (3H, s). |
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