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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. : | 189278-27-1 | MDL No. : | MFCD00153087 |
Formula : | C6H3BrF3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DOWNSQADAFSSAR-UHFFFAOYSA-N |
M.W : | 225.99 | Pubchem ID : | 2782902 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.94 |
TPSA : | 12.89 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) : | -5.69 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 2.8 |
Log Po/w (WLOGP) : | 4.02 |
Log Po/w (MLOGP) : | 2.33 |
Log Po/w (SILICOS-IT) : | 3.05 |
Consensus Log Po/w : | 2.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.34 |
Solubility : | 0.103 mg/ml ; 0.000454 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.73 |
Solubility : | 0.423 mg/ml ; 0.00187 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.77 |
Solubility : | 0.0383 mg/ml ; 0.000169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P301+P310-P305+P351+P338 | UN#: | 2811 |
Hazard Statements: | H301-H315-H319-H335 | Packing Group: | Ⅲ |
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 |
---|---|---|
35% | Stage #1: With n-butyllithium In hexanes; diethyl ether at -70 - -40℃; Stage #2: at -70 - 20℃; Stage #3: With hydrogenchloride In water |
Preparation C4: Synthesis of 6-(trifluoromethyl)picolinic Acid Preparation C4, Step 1: 2-bromo-6-(trifluoromethyl)-pyridine (100 mg, 0.44 mmol, 1 eq.) was dissolved in diethyl ether at room temperature under nitrogen then cooled to -70° C. Added 1.6M n-Butyllithium in hexanes (0.28 mL, 0.44 mmol, 1 eq.) dropwise via an addition funnel. Stirred at -40° C. for 15 minutes then cooled to -70° C. and bubbled in CO2 gas for 10 minutes. Allowed to warm to room temperature. Added water then rinsed 3 times with diethyl ether. The aqueous pH was adjusted to=3 with conc. HCl. Extracted the acidic aqueous layer 3 times with ethyl acetate. The ethyl acetate layers were combined, dried over sodium sulfate and stripped to give 6-(trifluoromethyl)picolinic acid (30 mg) as a white solid. Yield=35percent. LCMS detects (M+H)+=192.06. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | at 60℃; for 18 h; Inert atmosphere | Step 1: Methyl 6-trifluoromethyl-pyridine-2-carboxylate Under the protection of nitrogen gas, to a solution of 2-bromo-6-trifluoromethylpyridine (1.48 g, 6.55 mmol) in methanol (50.0 mL) were successively added palladium acetate (74.0 mg, 0.33 mmol), 1,1'-bis(diphenylphosphino)ferrocene (363.0 mg, 0.655 mmol) and triethylamine (0.92 g, 9.8 mmol), and reacted at a temperature of 60 °C for 18 hours under carbon monoxide atmosphere (2 atm). After the reaction was complete, the reaction solution was cooled to room temperature, and filtered. The filtrate was concentrated in vacuo, and the resulting residue was purified by column chromatography on silica gel to afford methyl 6-trifluoromethyl-pyridine-2-carboxylate (0.9 g, yield 67.0percent). |
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