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CAS No. : | 771583-81-4 | MDL No. : | MFCD06213291 |
Formula : | C8H7ClF3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VPKIGWHSTBKRTA-UHFFFAOYSA-N |
M.W : | 209.60 | Pubchem ID : | 17750830 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.13 |
TPSA : | 26.02 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) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 2.29 |
Log Po/w (WLOGP) : | 3.82 |
Log Po/w (MLOGP) : | 3.17 |
Log Po/w (SILICOS-IT) : | 3.1 |
Consensus Log Po/w : | 2.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.339 mg/ml ; 0.00162 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.47 |
Solubility : | 0.704 mg/ml ; 0.00336 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.95 |
Solubility : | 0.0234 mg/ml ; 0.000112 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.43 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 2735 |
Hazard Statements: | H314 | 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 |
---|---|---|
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 25℃; for 16h; | Example 90: N-(4-chloro-2-(trifiuoromethyl)benzyl)-2-(2-cyanoethyl)-3-oxo-2,3- dihydro-[l,2,4]triazolo[4,3-a]pyridine-6-carboxamide; [0288] To a 8 mL vial fitted with a teflon cap was added 2-(2-cyanoethyl)-3-oxo-2,3-dihydro- [l,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (100 mg, 0.431 mmol) and IH- benzo[d][l,2,3]triazol-l-ol (61.1 mg, 0.452 mmol), DMF (Volume: 2.0 ml), Nl- ((ethylimino)methylene)-N3,N3-dimethylpropane-l,3-diamine hydrochloride (87 mg, 0.452 mmol) and <strong>[771583-81-4](4-chloro-2-(trifluoromethyl)phenyl)methanamine</strong> (91 mg, 0.435 mmol) and the reaction mixture was allowed to stir at 250C for 16h. Reaction was diluted with 15mL water to give a solid. The solid product was filtered and dried by suction. Solid product was added into 1OmL 30% isopropanol in water, broke up with a spatula, sonicated, and then heated to 650C. An additional 3mL isopropanol was added and again the solid was broken up with a spatula, the mixture was sonicated, then heated to 650C to give a suspension which was allowed to cool to room temperature. The solid was collected by filtration, washed with 1OmL 30% isopropanol in water and dried by suction to give 77.6 mg of the title compound. 1H NMR (DMSO-^, 400 MHz) delta: 9.28 (t, J = 5.7 Hz, IH), 8.61-8.65 (m, IH), 7.81 (d, J = 2.3 Hz, IH), 7.76 (dd, J = 8.5, 2.1 Hz, IH), 7.57-7.66 (m, 2H), 7.35 (dd, J = 9.7, 1.1 Hz, IH), 4.60 (d, J = 5.3 Hz, 2H), 4.20 (t, J = 6.3 Hz, 2H), 3.04 (t, J = 6.3 Hz, 2H). [M+H] calc'd for Ci8Hi3ClF3N5O2, 424; Found, 424. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethyl acetate; at 0 - 80℃; | Commercially available <strong>[771583-81-4]4-chloro-2-trifluoromethylbenzylamine</strong> (1 g, 4.77 mmol) was dissolved in 20ml of AcOEt and at 0C triphosgene (1.41 g, 4.77 mmol) was added to the solution. The mixture was warmed at 80C for 4 hours then evaporated and the residue was dissolved in 5 ml of DMF. The solution of the isocyanate was added dropwise to a solution in DMF (5 ml) of compound lb (475 mg, 3.2 mmol) and the mixture was warmed at 80C for 8 hours. (TLC AcOEt 4 / petroleum ether 6). The solvent was evaporated and the crude was dissolved in AcOEt (30 ml) and washed with water (1 X 20 ml) and brine. The organic phase was dried over sodium sulfate and concentrated under vacuum. The purification of the crude residue by chromatographic column gave 120 mg of a white solid. Yield = 9.7% rHNM (DMSO,200 MHz) delta 4.45 (2H, d, J = 5.6 Hz), 6.99 (4H, m), 7.65 (1H, d), 7.73 (1H, d), 7.85 (1H, bs), 8.62 (1H, bs), 1 1.04 (1H, bs); [M+1] 386.6 (C16HnClF3N3O3 requires 385.73). | |
In ethyl acetate; at 0 - 80℃; for 4h; | Example 28: 1-(4-chloro-2-(trifluoromethyl)benzyl)-3-(2,3-dihydro-2-oxobenzo[d]oxazol-4-yl)urea scheme 1) Preparation of 1-(4-chloro-2-(trifluoromethyl)benzyl)-3-(2,3-dihydro-2-oxobenzo[d]oxazol-4-yl)urea Commercially available <strong>[771583-81-4]4-chloro-2-trifluoromethylbenzylamine</strong> (1 g, 4.77 mmol) was dissolved in 20ml of AcOEt and at 0C triphosgene (1.41 g, 4.77 mmol) was added to the solution. The mixture was warmed at 80C for 4 hours then evaporated and the residue was dissolved in 5 ml of DMF. The solution of the isocyanate was added dropwise to a solution in DMF (5 ml) of compound 1b (475 mg, 3.2 mmol) and the mixture was warmed at 80C for 8 hours. (TLC AcOEt 4 / petroleum ether 6). The solvent was evaporated and the crude was dissolved in AcOEt (30 ml) and washed with water (1 X 20 ml) and brine. The organic phase was dried over sodium sulfate and concentrated under vacuum. The purification of the crude residue by chromatographic column gave 120 mg of a white solid. Yield = 9.7% 1HNMR (DMSO, 200 MHz) delta 4.45 (2H, d, J = 5.6 Hz), 6.99 (4H, m), 7.65 (1H, d), 7.73 (1H, d), 7.85 (1H, bs), 8.62 (1H, bs), 11.04 (1H, bs); [M+1] 386.6 (C16H11ClF3N3O3 requires 385.73). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22.5% | With diethyl cyanophosphonate; In tetrahydrofuran; at 0 - 80℃; | 2,3-dihydro-2-oxobenzo[d]oxazole-4-carboxylic acid 21 (260 mg, 1.45 mmol) was dissolved in 20 ml of THF and at 0C DEPC (0.260 ml, 1.2equiv) and 4-chloro-2-trifluorobenzylamine (0.25 ml, 1.2equiv.) were added to the solution. The mixture was warmed at 80C overnight, then evaporated and the crude was dissolved in AcOEt (30 ml) and washed with water (1 X 20 ml) and brine. The organic phase was dried over sodium sulfate and concentrated under vacuum. The purification of the crude residue by chromatographic column using AcOEt 3 / petroleum ether 7 as eluant gave l l Omg of a white solid. Yield = 22.5% 'HNMR (DMSO, 200 MHz) delta 4.58 (2H, d, J = 5.8 Hz), 7.16 (1H, t, J = 8 Hz), 7.42 (1H, dd, J = 8.2 Hz, J' = 1 Hz), 7.55 (2H, d, J = 8.2 Hz), 7.65 (3H, m), 9.29 (1H, bt), 1 1.60 (1H, bs); [M+1] 336.9 (C 16H1 1F3N2O3 requires 336.3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | Dissolve 3-formylbenzoic acid (1.0g, 6.7mmol), HATU (3.8g, 10.0mmol) and DIPEA (2.6g, 20.0mmol) in tetrahydrofuran (20mL), stir at room temperature for 0.5 hours, and add 4- Chloro-2- (trifluoromethyl) benzylamine (1.4 g, 6.7 mmol) was reacted at room temperature for 4 hours, and an appropriate amount of water was added, followed by extraction with ethyl acetate three times. The organic phases were combined and washed with a saturated sodium chloride solution, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated to give the title compound (2.1 g, yield: 92%) in this step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | 5-((4- (ethylsulfonyl) benzyl) carbamoyl) -2-fluorobenzoic acid (150.0 mg, 0.4 mmol), HATU (234.0 mg, 0.6 mmol), and DIPEA (211.8 mg, 1.6 mmol) ) Dissolved in tetrahydrofuran (10mL), stirred at room temperature for 0.5 hours, then added 4-chloro-2- (trifluoromethyl) benzylamine (129.1mg, 0.6mmol), reacted at room temperature for 4 hours, then added an appropriate amount Water and extracted three times with ethyl acetate. The organic phases were combined and washed with a saturated sodium chloride solution, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated. The concentrate was purified by preparative high performance liquid chromatography to obtain the title compound (100.0 mg, yield: 42%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | 5-((4- (ethylsulfonyl) benzyl) carbamoyl) -2- (2-fluoroethoxy) benzoic acid (200.0 mg, 0.5 mmol), HATU (278.6 mg, 0.7 mmol) and DIPEA (189.0 mg, 1.5 mmol) was dissolved in tetrahydrofuran (10 mL), and after stirring at room temperature for 0.5 hours, 4-chloro-2- (trifluoromethyl) benzylamine (153.6 mg, 0.7 mmol) was added. At room temperature After reacting for 4 hours, an appropriate amount of water was added and extraction was performed 3 times with ethyl acetate. The organic phases were combined and washed with a saturated sodium chloride solution, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated. The concentrate was purified by preparative high performance liquid chromatography to obtain the title compound (150.0 mg, yield: 51%) in this step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | 5-((4- (ethylsulfonyl) benzyl) carbamoyl) -2-methoxybenzoic acid (150.0 mg, 0.4 mmol), HATU (302.2 mg, 0.8 mmol) and DIPEA (154.1 mg, 1.2 mmol) was dissolved in tetrahydrofuran (10 mL), and after stirring at room temperature for 0.5 hours, 4-chloro-2- (trifluoromethyl) benzylamine (125.0 mg, 0.6 mmol) was added, and the reaction was performed at room temperature for 4 hours. An appropriate amount of water was added and extracted three times with ethyl acetate. The organic phases were combined and washed with a saturated sodium chloride solution, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated. The concentrate was purified by preparative high performance liquid chromatography to obtain the title compound (90.0 mg, yield: 38%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | 5-((4- (ethylsulfonyl) benzyl) carbamoyl) -2-isopropoxybenzoic acid (300.0 mg, 0.7 mmol), HATU (422.0 mg, 1.1 mmol) and DIPEA (477.2 mg , 3.7 mmol) was dissolved in tetrahydrofuran (10 mL), and after stirring at room temperature for 0.5 hours, 4-chloro-2- (trifluoromethyl) benzylamine (232.6 mg, 1.1 mmol) was added, and the reaction was performed at room temperature for 4 hours. Then, add an appropriate amount of water and extract 3 times with ethyl acetate. The organic phases were combined and washed with a saturated sodium chloride solution, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated. The concentrate was purified by preparative high performance liquid chromatography to obtain the title compound (300.0 mg, yield: 65%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
16% | Add 2- (difluoromethoxy) -5-((4- (ethylsulfonyl) benzyl) carbamoyl) benzoic acid (100.0 mg, 0.2 mmol), HATU (184.0 mg, 0.5 mmol), and DIPEA (93.8 mg, 0.7 mmol) was dissolved in tetrahydrofuran (10 mL), and stirred at room temperature for 0.5 hours, then 4-chloro-2- (trifluoromethyl) benzylamine (60.8 mg, 0.3 mmol) was added and reacted at room temperature. After 4 hours, an appropriate amount of water was added, and extracted three times with ethyl acetate. The organic phases were combined and washed with a saturated sodium chloride solution, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated. The concentrate was purified by preparative high performance liquid chromatography to obtain the title compound (24.0 mg, yield: 16%) in this step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | 4-((4- (ethylsulfonyl) benzyl) carbamoyl) benzoic acid (100.0 mg, 0.29 mmol), HATU (164.2 mg, 0.43 mmol) and DIPEA (185.7 mg, 1.44 mmol) were dissolved in tetrahydrofuran ( 5 mL), after stirring at room temperature for 0.5 hours, <strong>[771583-81-4]4-chloro-2-trifluoromethylbenzylamine</strong> (60.6 mg, 0.29 mmol) was added, and the mixture was reacted at room temperature for 4 hours, and then an appropriate amount of water was added, followed by extraction with ethyl acetate. 3 times. The organic phases were combined and washed with a saturated aqueous sodium chloride solution, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated. The concentrate was purified by preparative high performance liquid chromatography to obtain the title compound (80.0 mg, yield: 51%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With potassium carbonate; In acetonitrile; at 80℃; for 4h; | <strong>[771583-81-4]4-chloro-2-trifluoromethylbenzylamine</strong> (100.0 mg, 0.5 mmol), 1-bromo-2-fluoroethane (78.7 mg, 0.6 mmol) and potassium carbonate (138.2 mg, 1.0 mmol) were dissolved in acetonitrile (5mL),The reaction was heated to 80 C for 4 hours. The reaction solution was cooled to room temperature. The reaction solution was concentrated. The concentrate was purified by preparative thin layer chromatography (eluent: petroleum ether: ethyl acetate = 4: 1 (v: v)) to obtain the title compound (40.0 mg, yield: 30%). |
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