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CAS No. : | 926280-83-3 | MDL No. : | MFCD10698613 |
Formula : | C7H14BF3KNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PHWWWSABRPAZQS-UHFFFAOYSA-N |
M.W : | 251.10 | Pubchem ID : | 42614635 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.3 |
TPSA : | 38.33 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) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.84 |
Log Po/w (WLOGP) : | 3.62 |
Log Po/w (MLOGP) : | 1.65 |
Log Po/w (SILICOS-IT) : | 0.17 |
Consensus Log Po/w : | 1.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.407 mg/ml ; 0.00162 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.3 |
Solubility : | 0.125 mg/ml ; 0.000498 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.53 |
Solubility : | 0.741 mg/ml ; 0.00295 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.2 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-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 |
---|---|---|
With palladium diacetate; caesium carbonate; ruphos In water; toluene at 95℃; Inert atmosphere; | I.A.1.7.1 General procedure C: Suzuki Miyaura coupling with trifluoroborates General procedure: A reaction vessel is charged with the aryl-bromide or triflate (1.91 mmol), potassium tert-butyl n-[2- (trifluoroboranuidyl)ethyl]carbamate (555 mg, 2.1 mmol), cesium carbonate (2489 mg, 7.64 mmol), palladium(ll) acetate (21.5 mg, 0.0955 mmol), RuPhos (93.8 mg, 0.191 mmol) and toluene (15 mL) and water (5 mL). The RM is flushed with argon, then heated at 95°C overnight. The RM is cooled to RT and filtered through a glass microfiber. The filtrate is concentrated under reduced pressure. The residue is partitioned between DCM and NH4CI saturated solution. Phases are separated and the aqueous layer is extracted twice more with DCM. The combined organic layers are then washed with brine, dried over MgSCX filtered and evaporated in vacuo. The crude product is purified by preparative HPLC or by FC if needed. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | Stage #1: potassium (2-(tert-butoxycarbonylamino)ethyl) trifluoroborate salt; 2-bromo-5-(trifluoromethyl)benzaldehyde With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate In water; toluene at 80℃; for 16h; Sealed tube; Inert atmosphere; Stage #2: With triethylsilane; boron trifluoride diethyl etherate In dichloromethane at -78℃; for 2h; Inert atmosphere; |
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