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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. : | 33034-67-2 | MDL No. : | MFCD00115111 |
Formula : | C5H2ClF3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FZRBTBCCMVNZBD-UHFFFAOYSA-N |
M.W : | 182.53 | Pubchem ID : | 2773912 |
Synonyms : |
|
Num. heavy atoms : | 11 |
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 : | 32.04 |
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) : | -5.94 cm/s |
Log Po/w (iLOGP) : | 1.67 |
Log Po/w (XLOGP3) : | 2.08 |
Log Po/w (WLOGP) : | 3.3 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 2.61 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.62 |
Solubility : | 0.438 mg/ml ; 0.0024 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.25 |
Solubility : | 1.02 mg/ml ; 0.00561 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.15 |
Solubility : | 0.128 mg/ml ; 0.0007 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | 1993 |
Hazard Statements: | H225-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 |
---|---|---|
56% | With triethylamine In DMF (N,N-dimethyl-formamide) at 100℃; | 2-Piperazin-1-yl-4-(trifluoromethyl)pyrimidine A solution of 2-chloro-4-(trifluoromethyl)pyrimidine (2.0 g, 11 mmol), piperazine (2.8 g, 33 mmol) and triethylamine (3.0 mL, 22 mmol) in DMF (10 mL) was stirred at 100° C. in a sealed tube overnight. After removal of most of the solvent, the residue was purified by column chromatography on silica gel (EtOAc to EtOAc/MeOH/NEt3 9/1/0.5) to give 1.48 g (56percent) of desired product. MS calculated for C9H11F3N4: (M+H) 233; found 233.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | at 25℃; for 0.0833333 h; | A solution of 2-chloro-4- (trifluoromethyl) pyrimidine ("Compound G, "400 mg, 2.19 mmol) and piperazine (189 mg, 2.19 mmol) in dimethylsulfoxide [("DMSO,"4 ML)] was placed on a shaker at room temperature, about [25°C,] for 5 minutes to provide a mixture of the free-base form of Compound H and Compound I. The resulting mixture of Compound H and 5 Compound I was concentrated and separated using flash chromatography as described in Example 1 to provide 200 mg (39percent yield) of Compound H. A solution of Compound H (200 mg, 0.87 mmol), Compound F (138 mg, 0.95 mmol), HOBt (128 mg, 0.95 mmol) and EDC (182 mg, 0.95 mmol) in 3 [ML DMF] was stirred at room temperature for 4 hours. After this period, DMF was removed under reduced pressure and the resulting residue was dissolved in ethyl acetate and extracted with brine. The organic layer was dried using [NA2SO4 AND] purified using flash chromatography as described in Example 1 to provide 40 mg of Compound BGS (IIa) as a white solid (5percent overall yield based on Compound G). The structure of Compound BGS [(IIA)] was confirmed [BY LH] NMR and mass spectral (MS) analysis. Compound BGS (IIa) [:APOS;H] NMR [(CDC13)] [No. ] 8.56 (d, J = 4.8 Hz, 1H), 7.62- 7.58 (m, 2H), 7.50-7. 39 (m, 3H), 6.80 (d, J = 4.8 Hz, 1H), 4.05-4. 01 (m, 2H), 3.99-3. 95 (m, 4H), 3.84-3. [80] (m, 2H); MS [(EL)] : m/z 361 [(M+NA+).] |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.89 g | With triethylamine In isopropyl alcohol for 5 h; Reflux | Piperidin-4--ol (1.65 g, 16.3 mmol), 2—chioro-4-(trifluoromethyl)pyrimidine (2.98 g,16.3 mmoi), and triethylamine (4.5 mL, 32.7 mmol) were refluxed in isopropanol (60 mU) for 5h. The reaction was cooled to room temperature and diluted with hexanes causing a white precipitate to fOrm. The solids were removed by filtration, and the filtrate was passed through a plug of silica, washing with 1: 1 EtOAc/hexanes and then EtOAc, The combined filtrate and washings were concentrated to dryness to afford 3,89 g of the title compound. Exact mass calculated for C,0H7F3N,O: 247,09, found: LCMS rn/a = 248.2 [M±H1*. |
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