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CAS No. : | 66684-60-4 | MDL No. : | MFCD03840468 |
Formula : | C7H5F2NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BCWRUHXLSHZAEA-UHFFFAOYSA-N |
M.W : | 189.12 | Pubchem ID : | 2782754 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.67 |
TPSA : | 55.05 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) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 1.62 |
Log Po/w (XLOGP3) : | 1.92 |
Log Po/w (WLOGP) : | 2.72 |
Log Po/w (MLOGP) : | 2.29 |
Log Po/w (SILICOS-IT) : | 0.55 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.43 |
Solubility : | 0.7 mg/ml ; 0.0037 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.7 |
Solubility : | 0.378 mg/ml ; 0.002 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.47 |
Solubility : | 0.645 mg/ml ; 0.00341 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
91% | With potassium carbonate In N,N-dimethyl-formamide at 20℃; | Intermediate B92: 3-fluoro-4-[4-(1 -methylethyl)-1 -piperazinyl]-2- (methyloxy)aniline; Step A/Intermediate B93: 1 ,2-difluoro-3-(methyloxy)-4-nitrobenzene; To a solution of 2,3-difluoro-6-nitrophenol (15.01g, 85.8 mmol) in anhydrous dimethylformamide (120 mL) was cautiously added potassium carbonate (16.6g, 120 mmol) and methyl iodide (6.63 mL, 107 mmol). The resulting suspension was stirred overnight. The next morning the reaction was poured into water and extracted twice with diethyl ether. The organic layers were washed twice with 5percent LiCI, dried over sodium sulfate. The solvents were removed under reduced pressure to afford 1 ,2- difluoro-3-(methyloxy)-4-nitrobenzene as a yellow oil (14.7g, 91percent yield). 1 H NMR (400 MHz, CDCI3) δ ppm 4.13 (s, 3 H), 7.00 (td, J=9.07, 7.15 Hz, 1 H), 7.67 (ddd, J=9.35, 5.32, 2.20 Hz, 1 H). |
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