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CAS No. : | 694499-26-8 | MDL No. : | MFCD09909924 |
Formula : | C13H18F3N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZMWAZMYBMAAMAW-UHFFFAOYSA-N |
M.W : | 273.30 | Pubchem ID : | 46838908 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.54 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 76.36 |
TPSA : | 32.5 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 1.77 |
Log Po/w (WLOGP) : | 2.28 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 2.13 |
Consensus Log Po/w : | 2.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.69 |
Solubility : | 0.564 mg/ml ; 0.00206 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.07 |
Solubility : | 2.32 mg/ml ; 0.0085 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.5 |
Solubility : | 0.0868 mg/ml ; 0.000318 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
60% | With aluminum (III) chloride; lithium aluminium tetrahydride In tetrahydrofuran at 5 - 20℃; | 400mL THF was added to a 2L reaction kettle, cooled to -5 ° C or less, was added portionwise aluminum hydrideLithium 50g (l. 33mol, 4. Oeq), stirred lOmin, continue to -5 ° C or less, and began dropping aluminum trichloride10g (0. 0667mol, 0. 2eq) in THF solution. Keeping the temperature below 5 ° C, then stirred for 30min after beginning coupled step dropsThe product amide 96g (0. 334mol, 1. Oeq) was dissolved in 500mL THF solution, the temperature is still below 5 ° C, after increases room temperatureStirring. Disappearance of starting materials monitored by TLC the reaction was complete. Cooled to 0 ° C or less, and began dropping water to quench the reaction. Filtered and the filtrateRotary done crude was crystallized from toluene once in pure 60. 5g, Yield: 60percent |
50% | Stage #1: With sodium bis(2-methoxyethoxy)aluminium dihydride In toluene at 65℃; for 6 h; Inert atmosphere Stage #2: With sodium hydroxide In water; toluene at 20℃; for 1.5 h; |
To a solution of vitride (3 equiv) in toluene (6times) under nitrogen atmosphere was slowly added lot wise [4-amino-2-(trifluoromethyl) phenyl] -(4-methylpiperazin-l- yl)methanone (1 equiv) at room temperature during 2h (exothermic). After stirring for 4h at 65°C, slowly added 8percent aq. NaOH solution (12 equiv) during lh at room temperature. Resulting solution was stirred for 30minutes, extracted with toluene, combined toluene layers were dried over Na2S04 and concentrated. Crystallization form boiling hexane afforded the title compound (50percent yield). |
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