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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 162046-61-9 | MDL No. : | MFCD00052330 |
Formula : | C8H4ClF3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KSHPWYXAJJCUMJ-UHFFFAOYSA-N |
M.W : | 224.56 | Pubchem ID : | 2777241 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.31 |
TPSA : | 26.3 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) : | -4.99 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 3.78 |
Log Po/w (WLOGP) : | 4.22 |
Log Po/w (MLOGP) : | 2.16 |
Log Po/w (SILICOS-IT) : | 2.93 |
Consensus Log Po/w : | 3.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.73 |
Solubility : | 0.0415 mg/ml ; 0.000185 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.03 |
Solubility : | 0.0212 mg/ml ; 0.0000942 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.6 |
Solubility : | 0.0569 mg/ml ; 0.000254 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3265 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
100% | With thionyl chloride; for 2h;Reflux; | General procedure: A mixture of various carboxylic acids (1.0mmol), an excess of thionyl chrolide (5mL) was refluxed for 2h and concentrated in vacuo to give corresponding acyl chloride (quant). |
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 4.5h; | To a stirring solution of <strong>[1979-29-9]2-trifluoromethoxybenzoic acid</strong> (3.6 g, 17.5 mmol, Avocado) in dry CH2Cl2 (150 mL) with DMF (0.5 mL) was added a 2M solution of oxalyl chloride in CH2Cl2 (17.5 mL) dropwise over 30 nin. The reaction was stirred for 4 h and then conc. in vacuo to a white solid. The solid was dissolved in CH2Cl2 (150 mL) and reacted with diethylamine (3.2 g, 43.8 mmol, Aldrich) the reaction was stirred for 16 h and then conc. in vacuo to a yellow solid. The solid was purified by radial chromatography (SiO2, 1:5, EtOAc:hexanes) to yield 4.3 grams (94%) of the product as a colorless oil. MS (ESI) 262 (M+H) | |
With thionyl chloride;Reflux; | General procedure: A mixture of benzoic acid 8 (10 mmol) in sulfinyl dichloride (SOCl2, 20-50 mmol) was stirred under reflux condition for 3-8 h, and then the solvent was removed under reduced pressure to afford crude chlorides 9. Ammonium thiocyanate (15 mmol) and PEG-400 (0.18 g) were added to the solution of benzoyl chloride 9 (10 mmol) in dichloromethane (25 mL). The mixture was stirred at room temperature for 1 h. Then the precipitate was filtered off, the filtrate containing compounds 10 was collected to be used in next step directly. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | In 1,4-dioxane for 3h; Heating / reflux; | 10 Combine 2-amino-6- (l-methylpiperidin-4-ylcarbonyl) pyridine (0.18 g, 0.84 mmol), 2-trifluoromethoxybenzoyl chloride (0.23 g, 1.0 mmol) and 1,4-Dioxane (5 mL). Stir and heat the mixture at reflux. After 3 hr., cool the reaction mixture to ambient temperature. Load on an SCX column (10 g), wash with methanol, and elute with 2M ammonia/methanol. Concentrate the eluent to obtain the free base of the title compound (0.26 g, 76%). Dissolve the free base in methanol (10 mL) and treat with ammonium chloride (0.032 g). Concentrate and dry under vacuum to obtain the title compound. HRMS Obs. m/z 408.1517, Calc. m/z 408.1535 ; m. p. 155-160°C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In dichloromethane at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium hydroxide In dichloromethane at 0 - 20℃; for 1h; |
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