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CAS No. : | 1022092-33-6 | MDL No. : | MFCD16660233 |
Formula : | C12H18BN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LUKJAULGXVGMSP-UHFFFAOYSA-N |
M.W : | 247.10 | Pubchem ID : | 56965733 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 69.33 |
TPSA : | 60.07 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) : | -7.21 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.84 |
Log Po/w (WLOGP) : | 1.1 |
Log Po/w (MLOGP) : | -0.05 |
Log Po/w (SILICOS-IT) : | 0.52 |
Consensus Log Po/w : | 0.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.91 |
Solubility : | 3.05 mg/ml ; 0.0123 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.68 |
Solubility : | 5.11 mg/ml ; 0.0207 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.91 |
Solubility : | 0.303 mg/ml ; 0.00123 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
36% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 115℃; Inert atmosphere | To a mixture of 3- (4-bromo-1H-pyrazol-1-yl) propanenitrile (20.00 mmol, 4.00 g) , bis (pinacolato) diboron (6.00 g, 23.63 mmol) , Pd (dppf) Cl2(0.74 g, 1.00 mmol) and potassium acetate (4.00 g, 39.53 mmol) was added 1, 4-dioxane (40 mL) via syringe under N2. The mixture was stirred at 115 overnight. The mixture was cooled to rt and filtered through a Celite pad. The filter cake was washed with DCM. The combined filtrates were dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE/EtOAc (v/v) 2/1 to give a light yellow oily product (1.80 g, 36.0, containing bis (pinacolato) diboron) .[0848]MS (ESI, pos. ion) m/z: 248.1 [M+1]+ and[0849]1H NMR (600 MHz, DMSO-d6) : δ (ppm) 8.03 (s, 1H) , 7.80 (d, J 2.2 Hz, 1H) , 7.66 (s, 1H) , 7.51 (d, J 1.6 Hz, 1H) , 6.28 (t, J 2.0 Hz, 1H) , 4.40 (dt, J1 9.5 Hz, J2 6.4 Hz, 4H) , 3.06 (dt, J1 13.0 Hz, J2 6.4 Hz, 4H) , 1.26 (s, 12H) |
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