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CAS No. : | 349-49-5 | MDL No. : | MFCD00832759 |
Formula : | C4H3F3N2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OVMGTNMCYLZGLS-UHFFFAOYSA-N |
M.W : | 168.14 | Pubchem ID : | 1201417 |
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 : | 31.52 |
TPSA : | 67.15 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) : | -6.24 cm/s |
Log Po/w (iLOGP) : | 1.3 |
Log Po/w (XLOGP3) : | 1.53 |
Log Po/w (WLOGP) : | 2.9 |
Log Po/w (MLOGP) : | 0.67 |
Log Po/w (SILICOS-IT) : | 2.54 |
Consensus Log Po/w : | 1.79 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.15 |
Solubility : | 1.19 mg/ml ; 0.00707 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.55 |
Solubility : | 0.475 mg/ml ; 0.00282 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.81 |
Solubility : | 2.57 mg/ml ; 0.0153 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H317-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 |
---|---|---|
79% | Stage #1: at 50℃; for 2 h; |
Preparation 214-Trifluoromethyl-thiazole-2-ylamineAdd thiourea (4.0 g, 52.3 mmol) and 3-bromo-l,l,l-trifluoropropan-2-one (5.5 mL, 10 g, 52.3 mmol) to ethanol (100 mL) and heat at 50 0C for 2 h. Cool to room temperature and concentrate to dryness. Dissolve the residue in water and adjust the pH to >12 with 2 M NaOH. Extract with diethyl ether (4*). Dry the combined organic extracts with sodium sulfate, filter, and concentrate under vacuum. Purify the resulting material by silica gel chromatography (CH2Cl2) to obtain the title compound (6.9 g, 79percent). ES/MS m/z 169 (M+ 1)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With thiourea In N,N-dimethyl-formamide at 90℃; | Step 5: A solution consisting of 1.0 g of 2-(phenylsulfonyl)-3- (trifluoromethyl)oxirane and 2 equiv of thiourea in 4 mL of dimethylformamide was heated overnight at 90 0C. After cooling, 40 mL Of CH2Cl2 was added and the dark solution washed successively with water and brine. Charcoal was then added and after filtration and evaporation of the solvent, the residue was chromatographed on silica gel to get 4-(trifluoromethyl)thiazol-2-amine (200 mg, yield 30percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | at 90℃; | Step 5: A solution consisting of 1.0 g of 2-(phenylsulfonyl)-3- (trifluoromethyl)oxirane and 2 equiv of thiourea in 4 mL of dimethylformamide was heated overnight at 90°C. After cooling, 40 mL of CH2Cl2 was added and the dark solution washed successively with water and brine. Charcoal was then added and after filtration and evaporation of the solvent, the residue was chromatographed on silica gel to get 4-(trifiuoromethyl)thiazol-2-amine (200 mg, yield 30percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
24% | Stage #1: With hydrogen bromide In water Stage #2: With sodium nitrite In water at 0℃; for 1 h; |
2-Amino-4-(trifluoromethyl)thiazole (Wako Pure Chemical Industries, Ltd., 500 mg) was added to 48percent aqueous hydrogen bromide (6 ml) and, under ice-cooling, sodium nitrite (266 mg) dissolved in water (1 ml) was added dropwise thereto. The mixture was stirred at 0°C for 1 hr. A sodium hydrogen sulfite aqueous solution, and then an aqueous sodium hydroxide solution were added, and the mixture was extracted with diethyl ether. The organic layer was dried and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (elution solvent: ethyl acetate-hexane (1:9)) to give 2-bromo-4-(trifluoromethyl)thiazole (167 mg, yield 24percent). 1H-NMR(300MHz,DMSO-d6)δ(ppm): 8.55(1H,s). By a similar operation as in Starting Material Synthetic Example 17, 1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine hydrochloride (194 mg, yield 53percent) was obtained from 2-bromo-4-(trifluoromethyl)thiazole (309 mg) and 1-(tert-butoxycarbonyl)piperazine (300 mg). 1H-NMR(300MHz,DMSO-d6)δ(PPM): 3.19-3.24(4H,m), 3.66-3.75(4H,m), 7.68(1H,s), 9.57(2H,brs). |
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