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CAS No. : | 330-14-3 | MDL No. : | MFCD01631632 |
Formula : | C8H4ClF3OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BCMFTOCCLOAGBP-UHFFFAOYSA-N |
M.W : | 240.63 | Pubchem ID : | 2777865 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.54 |
TPSA : | 42.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.82 cm/s |
Log Po/w (iLOGP) : | 2.49 |
Log Po/w (XLOGP3) : | 4.15 |
Log Po/w (WLOGP) : | 4.94 |
Log Po/w (MLOGP) : | 3.08 |
Log Po/w (SILICOS-IT) : | 3.49 |
Consensus Log Po/w : | 3.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.07 |
Solubility : | 0.0207 mg/ml ; 0.000086 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.75 |
Solubility : | 0.0043 mg/ml ; 0.0000179 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.97 |
Solubility : | 0.026 mg/ml ; 0.000108 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.52 |
Signal Word: | Danger | Class: | 3,8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 2924 |
Hazard Statements: | H225-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 |
---|---|---|
With ammonium hydroxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With triethylamine In N,N-dimethyl-formamide at 20℃; for 1h; | 5.5.48 5.48 N-[r2-α.6-DIOXOPIPERroM-3-YLM-OXOISOINDOLIN-5-YLlMETHYLl- 4-(TRIFLUOROMETHYLTHIO)BENZAMIDE TEA (0.65 g, 6.4 mmol) was added to a mixture of 4-(trifluoromethylthio)benzoyl chloride (0.77 g, 3.2 mmol) and 3-(5-aminomethyl-l-oxo-l,3-dihydro-isoindol-2-yl)-piperidine-2,6- dione hydrochloride (1.0 g, 3.2 mmol) in DMF (25 mL). The mixture was stirred at room temperature for 1 hour, and was then diluted with water (40 mL) and stirred for 15 minutes. The precipitated solid was filtered and washed with additional water (40 mL). This material was stirred in 4% aqueous HCl (15 mL) and filtered, and the solid was washed with additional 4% aqueous HCl (15 mL) and water (15 mL). The solid was dried under vacuum, affording 0.90 g of the product as a cream-colored solid, in 59% yield; mp 203-205 0C; HPLC, Waters Symmetry C-18, 3.9 x 150 mm, 5 μm, 1 mL/min, 240 nm, 50/50 CHjCN/O.l % H3PO4, 2.91 (96.41%); 1H NMR (DMSO-c/6) δ 1.96- 2.03 (m, I H)5 2.31-2.45 (m, IH), 2.54-2.63 (m, IH), 2.85-2.98 (m5 IH), 4.31 (d, J = 17.4 Hz, I H), 4.45 (d, J = 17.4 Hz, I H), 4.61 (d, J = 5.9 Hz, 2H), 5.11 (dd, J = 13.2 Hz, J = 5.1 Hz, I H), 7.50 (d, J = 7.8 Hz, IH), 7.56 (s, I H), 7.70 (d, J = 7.8 Hz, IH), 7.84 (d, J = 8.1 Hz, IH), 8.02 (d, J = 8.1 Hz, IH), 9.35 (t, J = 5.9 Hz, IH), 10.98 (s, IH); 13C NMR (DMSO-fe) δ 22.5, 31.2, 42.8, 47.1, 51.6, 122.1, 122.9, 126.3, 127.1, 128.7, 129.5 (q, J = 306), 130.4, 135.9, 136.8, 142.4, 143.6, 165.3, 167.9, 171.0, 172.8; Anal. Calcd for C22H18F3N3O4S + 0.4 H2O: C, 54.52; H, 3.91; N, 8.65. Found: C, 54.51 ; H, 3.61 ; N, 8.64. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26% | With triethylamine; In tetrahydrofuran; at 20℃; for 2h; | To a suspension of <strong>[143945-65-7]2-amino-5-bromo-4-fluorobenzoic acid</strong> 15f (47 mg, 0.20 mmol) in THF (1.5 mL) were added Et3N (0.084 mL, 0.60 mmol) and 4-[(trifluoromethyl)thio]benzoyl chloride (72 mg, 0.30 mmol) at ambient temperature. After the reaction mixture was stirred for 2 hours at ambient temperature, EtOAc, 1 mol/L HCl-aq and brine were added to the mixture. The mixture was extracted and the resulting organic extract was dried over MgSO4 and the filtrate was evaporated under reduced pressure. The residue was purified by Gilson HPLC separation system using (0.1% TFA in water) / CH3CN as an eluent to give 5-bromo-4-fluoro-2-({4-[(trifluoromethyl)thio]benzoyl}amino)benzoic acid 17f as an off-white powder (23 mg, 26% yield). TLC Rf = 0.11 (EtOAc). 1H NMR (400 MHz, DMSO-d6) delta 7.95 - 8.00 (m, 2 H), 8.03 - 8.09 (m, 2 H), 8.30 (d, J=8.0 Hz, 1 H), 8.66 (d, J=11.5 Hz, 1 H), 12.41 (s, 1 H). LCMS: RT = 1.222 min, m/z = 438 [M + H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In tetrahydrofuran at 20℃; for 2h; | 5-Bromo-4-fluoro-2-({4-[(trifluoromethyl)thio]benzoyl}amino)benzoic acid (17f) General procedure: To a suspension of 2-amino-5-bromo-4-fluorobenzoic acid 15f (47 mg, 0.20 mmol) in THF (1.5 mL) were added Et3N (0.084 mL, 0.60 mmol) and 4-[(trifluoromethyl)thio]benzoyl chloride (72 mg, 0.30 mmol) at ambient temperature. After the reaction mixture was stirred for 2 hours at ambient temperature, EtOAc, 1 mol/L HCl-aq and brine were added to the mixture. The mixture was extracted and the resulting organic extract was dried over MgSO4 and the filtrate was evaporated under reduced pressure. The residue was purified by Gilson HPLC separation system using (0.1% TFA in water) / CH3CN as an eluent to give 5-bromo-4-fluoro-2-({4-[(trifluoromethyl)thio]benzoyl}amino)benzoic acid 17f as an off-white powder (23 mg, 26% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In tetrahydrofuran; at 20℃; for 2h; | General procedure: To a suspension of 2-amino-5-bromo-4-fluorobenzoic acid 15f (47 mg, 0.20 mmol) in THF (1.5 mL) were added Et3N (0.084 mL, 0.60 mmol) and 4-[(trifluoromethyl)thio]benzoyl chloride (72 mg, 0.30 mmol) at ambient temperature. After the reaction mixture was stirred for 2 hours at ambient temperature, EtOAc, 1 mol/L HCl-aq and brine were added to the mixture. The mixture was extracted and the resulting organic extract was dried over MgSO4 and the filtrate was evaporated under reduced pressure. The residue was purified by Gilson HPLC separation system using (0.1% TFA in water) / CH3CN as an eluent to give 5-bromo-4-fluoro-2-({4-[(trifluoromethyl)thio]benzoyl}amino)benzoic acid 17f as an off-white powder (23 mg, 26% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; | Acyl chlorides General procedure: The acid (5 mmol) was dissolved in anhydrous CH2Cl2 (10 mL) and DMF (a few drops) added.Oxalyl chloride (6 mmol, 1.2 equiv.) was added dropwise to the solution, that was cooled in an icewater bath. The resulting mixture was allowed to stir at room temperature for an additional 4 h andthe solvent was evaporated to afford the crude acyl chloride, which was used directly in the nextstep. |