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CAS No. : | 131797-35-8 | MDL No. : | MFCD07375186 |
Formula : | C4H2ClF3N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MOIFODGGQARBFF-UHFFFAOYSA-N |
M.W : | 170.52 | Pubchem ID : | 23036557 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 28.6 |
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) : | -5.85 cm/s |
Log Po/w (iLOGP) : | 1.12 |
Log Po/w (XLOGP3) : | 2.1 |
Log Po/w (WLOGP) : | 3.23 |
Log Po/w (MLOGP) : | 1.44 |
Log Po/w (SILICOS-IT) : | 2.78 |
Consensus Log Po/w : | 2.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.52 |
Solubility : | 0.51 mg/ml ; 0.00299 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.33 |
Solubility : | 0.793 mg/ml ; 0.00465 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.73 |
Solubility : | 0.316 mg/ml ; 0.00185 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
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% | at 0 - 20℃; | 5-chloro-N,N-dimethyl-3-(trifluoromethyl)-1H-pyrazole-1-sulfonamide (8.0 g, 29 mmol) was brought up in solution with TFA (11 mL, 140 mmol) at 0 °C, and the mixturewas allowed to stir at rt overnight. The reaction mixture was concentrated under reduced pressure, diluted with EtOAc (50 mL) and then washed with water (50 mL). The aqueous layer was extracted with EtOAc (2 x 5OmL). The combined organics were dried over Na2SO4, filtered into a round bottom flask and concentrated under reduced pressure to afford the title compound (5.0 g, 29 mmol, 100 percent yield). ‘H NMR (400 MHz, DMSO-d6)δ ppm 6.97 (s, 1 H). |
38% | With trifluoroacetic acid In dichloromethane at 0 - 20℃; for 5 h; | Into a 10-L 4-necked round-bottom flask was placed 5-chloro-N,N-dimethyl-3- (trifluoromethyl)-lH-pyrazole-l-sulfonamide (2200 g, 7.92 mol, 1.00 equiv) and dichloromethane (2000 mL) followed by the addition of trifluoroacetic acid (1500 mL, 3.00 equiv) dropwise with stirring at 0 °C. The resulting solution was stirred at room temperature for 5 h, concentrated under vacuum, and diluted with 6 L of H20. The pH of the solution was adjusted to 8-9 with sodium bicarbonate. The resulting solution was extracted with 3x4 L of ethyl acetate. The combined organic layers were dried over anhydrous sodium sulfate and concentrated under vacuum. The crude product was purified by distillation under reduced pressure (15 mm Hg) and the fraction was collected at 52-65 °C. The crude product was re -crystallized from DCM/n-hexane (1 :50) to afford 520 g (38percent) of 5-chloro-3-(trifluoromethyl)-lH- pyrazole as a white solid. LCMS (ESI): M+H+ = 171. |
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