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CAS No. : | 175135-63-4 | MDL No. : | MFCD00067802 |
Formula : | C11H8F2N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LCPVQAHEFVXVKT-UHFFFAOYSA-N |
M.W : | 222.19 | Pubchem ID : | 2735906 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.07 |
TPSA : | 48.14 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 1.99 |
Log Po/w (XLOGP3) : | 2.23 |
Log Po/w (WLOGP) : | 3.58 |
Log Po/w (MLOGP) : | 2.35 |
Log Po/w (SILICOS-IT) : | 2.59 |
Consensus Log Po/w : | 2.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.05 |
Solubility : | 0.2 mg/ml ; 0.000901 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.88 |
Solubility : | 0.295 mg/ml ; 0.00133 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.49 |
Solubility : | 0.00721 mg/ml ; 0.0000324 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 20 °C / Reflux 2: sodium dithionite; water / tetrahydrofuran / 2.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With sodium dithionite; water In tetrahydrofuran at 20℃; for 2.5h; | |
37% | With sodium sulfate In tetrahydrofuran; water at 20℃; for 2.5h; | 4.6.2.9 2-(2,4-difluorophenoxy)pyridin-3-amine (4) Compound 4 was synthesized according to published conditions.63 2-(2,4-difluorophenoxy)-3-nitropyridine (150mg, 0.60mmol, 1eq) was dissolved in 4mL THF. A solution of sodium dithionite (Na2S2O4, 1.5g, 8.6mmol, 14.5eq) in 14.6mL H2O was added, and the mixture was allowed to stir at room temperature for 2.5h at which point TLC in 80:20 hexanes:EtOAc indicated completion. The reaction mixture was quenched with saturated NaHCO3 (10mL) and extracted with CH2Cl2 (3×15mL), dried with brine (30mL) and Na2SO4. Evaporation of solvent under reduced pressure gave pure product 4(as a white solid which was used without further purification (50mg, 37%; a repeat reaction on a larger scale gave 156mg, 30%): 1H NMR (400MHz, d6-DMSO): δ 7.40,7.29 (m, 2H), 7.12 (dd, J=4.70, 1.17, 1H), 7.11,6.82 (m, 2H), 8.20 (dd, J=7.82, 4.70, 1H), 5.29 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | Stage #1: 2-(2,4-difluorophenoxy)pyridin-3-amine; Ethanesulfonyl chloride With pyridine at 20℃; Stage #2: With water; potassium hydroxide In 1,4-dioxane at 90℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 20 °C / Reflux 2: sodium dithionite; water / tetrahydrofuran / 2.5 h / 20 °C |
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