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CAS No. : | 1364936-24-2 | MDL No. : | MFCD11505932 |
Formula : | C11H20BF3KNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ACRQMPLRTDEQAH-UHFFFAOYSA-N |
M.W : | 321.19 | Pubchem ID : | 49761725 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 70.51 |
TPSA : | 38.77 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) : | -6.08 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.07 |
Log Po/w (WLOGP) : | 3.67 |
Log Po/w (MLOGP) : | 1.57 |
Log Po/w (SILICOS-IT) : | 0.5 |
Consensus Log Po/w : | 1.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.37 |
Solubility : | 0.137 mg/ml ; 0.000427 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.55 |
Solubility : | 0.0903 mg/ml ; 0.000281 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.3 |
Solubility : | 1.62 mg/ml ; 0.00504 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.5 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H312-H315-H319-H332-H335 | Packing Group: | |
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 |
---|---|---|
42% | With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl) palladium(II) dichloride; potassium carbonate In water; toluene at 120℃; for 24h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; potassium carbonate In water; toluene at 120℃; for 23h; | 77 tert-butyl 4-(3-fluorophenethoxy)piperidine-1 -carboxylate (77A) Potassium (1 -Boc-4-piperidinyloxy)methyl trifluoroborate (656 mg, 2.041 mmol), potassium carbonate (434 mg, 3.14 mmol), PEPPSI - iPr catalyst (53.4 mg, 0.079 mmol), toluene (8 mL), Water (0.421 mL) and 1 -(chloromethyl)-3-fluorobenzene (0.190 mL, 1 .570 mmol) were combined to give a suspension. Nitrogen was bubbled through the reaction mixture for 2 min. The reaction vial was sealed and heated to 120 for 23 hrs. The reaction was filtered through CELITE and the filtrate was adsorbed onto CELITE and purified by silica gel (0481) chromatography eluting with 0-40% EtOAc in hexanes to give a clear oil. 1H NMR (400 MHz, DMSO-d6) δ 7.32 (td, J = 8.0, 6.4 Hz, 1 H), 7.13 - 7.07 (m, 2H), 7.06 - 6.98 (m, 1 H), 3.63 (t, J = 6.8 Hz, 2H), 3.59 - 3.50 (m, 2H), 3.50 - 3.41 (m, 1 H), 3.08 - 2.95 (m, 2H), 2.82 (t, J = 6.8 Hz, 2H), 1 .80 - 1 .67 (m, 2H), 1 .38 (s, 9H), 1 .35 - 1 .23 (m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(ll) dichloride; potassium carbonate / toluene; water / 23 h / 120 °C 2: trifluoroacetic acid / dichloromethane / 2 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With sodium hydrogen sulfate; Ir(dF(CF3)ppy)2(bpy)PF6 In 1,4-dioxane at 24℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube; Irradiation; |