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CAS No. : | 1157938-97-0 | MDL No. : | MFCD12061657 |
Formula : | C10H7F2N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TYSGXZUZAJOVML-UHFFFAOYSA-N |
M.W : | 223.18 | Pubchem ID : | 43798123 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.92 |
TPSA : | 47.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 1.19 |
Log Po/w (XLOGP3) : | 1.72 |
Log Po/w (WLOGP) : | 2.28 |
Log Po/w (MLOGP) : | 1.59 |
Log Po/w (SILICOS-IT) : | 1.99 |
Consensus Log Po/w : | 1.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.62 |
Solubility : | 0.538 mg/ml ; 0.00241 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.34 |
Solubility : | 1.02 mg/ml ; 0.00458 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.47 |
Solubility : | 0.0749 mg/ml ; 0.000336 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
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 |
---|---|---|
80% | With C21H26N2O; C20H23NO2; benzoic acid In N,N-dimethyl acetamide at -10℃; for 8 h; | (B) in a three neck reaction flask, propionitrile was added 4mol, 0.1mol catalyst (containing primary amine 0.05molC-9 cinchona alkaloids, 0.05mol formula and copper pigment base formula),Benzoic acid and 0.1mol 0.5LN, N- dimethylacetamide (the DMA), cooled to -10 , stirring the first solution containing 1mol product 0.3LN, N- dimethylacetamide solution, at -10 8 hours of reaction, TLC the reaction was complete, a solution of a concentration of 1mol / 0.3L L hydrochloric acid the reaction was quenched with 0.2L ethyl acetate three times, the combined organic phase was dried over anhydrous sodium sulfate, and concentrated under reduced pressure, the resulting oil was treated with n-heptane / methylene chloride (1/1 by volume) was recrystallized, filtered and dried to give an off-white solid, i.e. a second product, yield 80percent, dr is 97:3.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With copper(l) iodide; potassium carbonate In N,N-dimethyl-formamide at 80℃; for 10 h; | A) to the reactor were added successively 1mol difluorophenyl chloride, 1.2mol triazole, 0.15molCuI, 1.5mol potassium carbonate and 0.8LDMF (N, N- dimethylformamide), heated to 80 stirred 10 hours, TLC (thin layer chromatography) to detect the reaction was complete; the filtrate was filtered, concentrated under reduced pressure recovery DMF, the residue is recrystallized from ethyl acetate-white solid, that is the first product in a yield of 73percent ; |
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