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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. : | 87749-50-6 | MDL No. : | MFCD00149981 |
Formula : | C16H42FNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VEPTXBCIDSFGBF-UHFFFAOYSA-M |
M.W : | 315.51 | Pubchem ID : | 11726816 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 12 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 91.65 |
TPSA : | 27.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.38 cm/s |
Log Po/w (iLOGP) : | -5.49 |
Log Po/w (XLOGP3) : | -0.22 |
Log Po/w (WLOGP) : | 1.81 |
Log Po/w (MLOGP) : | -1.77 |
Log Po/w (SILICOS-IT) : | 4.71 |
Consensus Log Po/w : | -0.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.87 |
Solubility : | 43.0 mg/ml ; 0.136 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.1 |
Solubility : | 393.0 mg/ml ; 1.25 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -6.35 |
Solubility : | 0.000142 mg/ml ; 0.000000449 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.06 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 | UN#: | 1759 |
Hazard Statements: | H302+H312+H332-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 hydrogenchloride; n-butyllithium; oxalic acid In tetrahydrofuran; methanol; ethanol; water; toluene | 98.c c c (2R)-1-(3'-(Methylaminosulfonyl)biphenyl-4-yloxy)-4-(3-pyridyl)-2-butanoloxalic acid salt A solution of n-butyllithium (2.5 M in hexanes, 0.50 ml) was added to a stirred solution of (2R)-1-(4-bromophenoxy)-4-(3-pyridyl)-2-(tert-butyldimethylsilyloxy)butane (0.50 g, Example 98a) in anhydrous tetrahydrofuran (5 ml) at -78° C. under nitrogen. After 15 minutes, the reaction mixture was added dropwise to a solution of triisopropyl borate (0.53 ml) in anhydrous tetrahydrofuran (5 ml) at -78° C. under nitrogen. The mixture was allowed to warm to room temperature and stirred for 30 minutes. Hydrochloric acid (2 M, 10 ml) was added and the mixture stirred for 30 minutes then concentrated under reduced pressure. A solution of methyl 3-bromobenzenesulfonamide (0.32 g) in ethanol (3 ml), tetrakis(triphenylphosphine)palladium(0) (60 mg), aqueous sodium carbonate (2 M, 3 ml) and toluene (12 ml) were added to the residual gum. The mixture was then heated at reflux, under nitrogen for 6 hours before being added to water (50 ml). The mixture was extracted with ethyl acetate (2*50 ml), the combined organic extracts dried over anhydrous magnesium sulfate, filtered and concentrated under reduced pressure. The residue was dissolved in tetrahydrofuran (5 ml) and tetrabutylammonium fluoride hydrate (0.50 g) was added. The mixture was stirred for 2 hours before being added to water (30 ml). The mixture was extracted with ethyl acetate (2*50 ml), the combined organic extracts dried over anhydrous magnesium sulfate, filtered and concentrated under reduced pressure. The residue was purified by column chromatography over silica eluding with ethyl acetate to give an oil (0.297 g). The latter was converted to the oxalate salt upon treatment with oxalic acid (excess) in ether and was recrystallized from ethyl acetate. The resulting hydroscopic solid was dissolved in methanol and the solution evaporated under reduced pressure to give the title compound as a foam (0.178 g). MS (APCI) 413.1 ((M-oxalic acid)+H)+ 1 H NMR (DMSO-d6) 8.49(1 H, s); 8.42(1 H, d); 7.96(1 H, s); 7.90(1 H, d); 7.73-7.62 (5 H, m); 7.49(1 H, q); 7.34(1 H, dd); 7.08(2 H, d); 3.95(2 H, d); 3.83-3.78(1 H, m); 2.87-2.78(1 H, m); 2.76-2.65(1 H, m); 2.44(3 H, d); 1.93-1.82(1 H, m); 1.79-1.70(1 H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | In hexane at 90℃; for 0.5h; | Preparation of TBAF(tBuOH)4 To TBAF*3H2O (5.0 g, 15.85 mmol, 1.0 equiv.) tBuOH (440 mL) and n-hexane (110 mL) were added. The mixture was stirred at 90 °C for 30 min. The solution was cooled to room temperature, and white crystalline solid precipitated. The solid was filtered and washed with tBuOH/hexane = 7:3 (200 mL). The product was obtained as white crystalline solid (6.33 g, 72 %). 1H-NMR (500 MHz, CDCl3): δ = 1.03 (t, 3J = 7.3 Hz, 12H, CH3CH2), 1.29 (s, 36H, (CH3)3C), 1.48 (dt, 3J = 7.4, 7.3 Hz, 8H, CH3CH2), 1.66-1.74 (m, 8H, CH3CH2CH2), 3.39-3.44 (m, 8H, CH2CH2N) ppm. |
[ 63123-00-2 ]
Tetraethylammonium fluoride trihydrate
Similarity: 0.71