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CAS No. : | 33468-67-6 | MDL No. : | MFCD10000863 |
Formula : | C5H5F3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UTUSYSDVLOWRJA-UHFFFAOYSA-N |
M.W : | 150.10 | Pubchem ID : | 591635 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 28.56 |
TPSA : | 28.68 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) : | -6.24 cm/s |
Log Po/w (iLOGP) : | 1.06 |
Log Po/w (XLOGP3) : | 1.38 |
Log Po/w (WLOGP) : | 2.89 |
Log Po/w (MLOGP) : | 0.77 |
Log Po/w (SILICOS-IT) : | 2.43 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.94 |
Solubility : | 1.71 mg/ml ; 0.0114 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.59 |
Solubility : | 3.9 mg/ml ; 0.026 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.486 mg/ml ; 0.00324 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H317-H319 | Packing Group: | |
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 |
---|---|---|
54% | With ammonium hydroxide In methanol at 0 - 20℃; Sealed tube | Compound 16.2. 2-MethyI-4-(trifluoromethyl)-lH-imidazole. Into a 10-mL sealed tube, was placed a solution of acetaldehyde (296 iL, 5.29 mmol), 3,3,3-trifluoro-2- oxopropanal (compound 16.1, 1.0 g, 7.9 mmol), and 25percent ammonium hydroxide (0.8 mL) in methanol (5 mL). The solution was stirred for 3 h at 0 °C, then stirred at room temperature overnight. The resulting mixture was concentrated under reduced pressure and then the residue was diluted with water (50 mL) The aqueous phase was extracted with ethyl acetate (3 x 20 mL) and the combined organic extracts were dried (Na2S04), filtered, and concentrated under reduced pressure. The crude product was purified by chromatography to yield 430 mg (54percent) of the title compound as a light yellow solid. |
54% | With ammonium hydroxide In methanol at 0 - 20℃; Sealed tube | Compound 16.2. 2-Methyl-4-(trifluoromethyl)-lH-imidazole. Into a 10-mL sealed tube, was placed a solution of acetaldehyde (296 μ,, 5.29 mmol), 3,3,3-trifluoro-2- oxopropanal (compound 16.1, 1.0 g, 7.9 mmol), and 25percent ammonium hydroxide (0.8 mL) in methanol (5 mL). The solution was stirred for 3 h at 0 °C, then stirred at room temperature overnight. The resulting mixture was concentrated under reduced pressure and then the residue was diluted with water (50 mL) The aqueous phase was extracted with ethyl acetate (3 x 20 mL) and the combined organic extracts were dried ( a2S04), filtered, and concentrated under reduced pressure. The crude product was purified by chromatography to yield light yellow solid. |
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