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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. : | 705-24-8 | MDL No. : | MFCD08436597 |
Formula : | C5HCl2F3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QFWVAJQVYBRTCL-UHFFFAOYSA-N |
M.W : | 216.98 | Pubchem ID : | 15713197 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 37.05 |
TPSA : | 25.78 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) : | -5.46 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 3.05 |
Log Po/w (WLOGP) : | 3.95 |
Log Po/w (MLOGP) : | 1.92 |
Log Po/w (SILICOS-IT) : | 3.3 |
Consensus Log Po/w : | 2.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.41 |
Solubility : | 0.0843 mg/ml ; 0.000388 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.26 |
Solubility : | 0.12 mg/ml ; 0.000553 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.78 |
Solubility : | 0.0362 mg/ml ; 0.000167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P280-P301+P310-P305+P351+P338-P310 | UN#: | 2922 |
Hazard Statements: | H301-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 |
---|---|---|
78.8% | With trichlorophosphate In water; triethylamine | EXAMPLE 2 4,6-Dichloro-2-trifluoromethylpyrimidine, Compound V, Step 2 4,6-Dihydroxy-2-trifluoromethylpyrimidine (VI; 540 g; 3.0 M) was stirred with phosphorous oxychloride (1300 mL; 2147 g; 14.0 M) in a 5 L round-bottom flask with mechanical stirrer and triethylamine (607 g; 6.0 M) was added over 1 hr. After the exotherm, the reaction was heated on a stem-bath for 3 hr. The reaction mixture was cooled to 40°, and then it was poured with stirring into a mixture of 10 kg ice and 2 kg water. The mixture was extracted with 4*0.5 L methylene chloride. The combined extracts were dried (MgSO4) and filtered. The filtrate was concentrated in vacuo to give the crude compound V. When further purification was desired, the crude V was distilled at 48°-50°/2 mm using a steam-bath (Lit. b.p. 38°/1 mm) to give a colorless liquid. The purified yield was 78.8percent. Anal. Calcd. for C5 HCl2 F3 N2: C, 27.68; H, 0.47; N, 12.91. Found: C, 27.45; H, 0.39; N, 12.86. |
31.4 g | at 5 - 105℃; for 4 h; | To the reaction flask was added phosphorus oxychloride 144.1 g,Stirring 2-trifluoromethyl-4, 6-dihydroxypyrimidine 36g, stirring,Cooling to 5 ~ 10 ° C dropping triethylamine 55.4 mL, dropwise warming to 100 ~ 105 ° C for 4 hours,After the control reaction qualified, the control 0 ~ 5 The reaction solution was added to ice water, after stirring,Then add dichloromethane and stir the layers, add methylene chloride in the aqueous phase to extract, combine the organic phases, wash,Filtration and drying gave the crude product. The crude product was distilled to collect the steamed product, 31.4 g of a colorless liquid,Yield 72.4percent, HPLC 99.9percent. |
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