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CAS No. : | 1002334-12-4 | MDL No. : | MFCD12400941 |
Formula : | C15H19BN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XPAJFLOIPDXRRD-UHFFFAOYSA-N |
M.W : | 270.13 | Pubchem ID : | 56965771 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 80.04 |
TPSA : | 36.28 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.88 |
Log Po/w (WLOGP) : | 2.17 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 1.38 |
Consensus Log Po/w : | 1.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.6 |
Solubility : | 0.0672 mg/ml ; 0.000249 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.3 |
Solubility : | 0.135 mg/ml ; 0.000499 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.53 |
Solubility : | 0.00805 mg/ml ; 0.0000298 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.84 |
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 |
---|---|---|
50% | With potassium acetate In dimethyl sulfoxide at 20 - 80℃; | To a solution of compound 4-bromo-l -phenyl- lH-pyrazo Ie (0.5 g, 2.3 mmol) in DMSO (50 mL) was added KOAc (0.66 g, 6.8 mmol), bis(pinacolato)diboron (0.63 g, 2.5 mmol) and .yen.dCb(dpp{) (0.076g, 0.11 mmol) at room temperature. The reaction mixture was stirred overnight at 8O0C. The result mixture was diluted with EA, washed with brine, dried over Na2SO4, concentrated, purified by chromatography (EA:PE=1: 12) to give l-phenyl-4-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)-lH- pyrazole (0.3 g, 50percent) as light yellow solid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48.15% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In dimethyl sulfoxide at 80℃; for 8 h; Inert atmosphere | A mixture of 4-iodo-1-phenyl-1H-pyrazole (706 mg, 2.59 mmol) , potassium acetate (762 mg, 7.76 mmol) , bis (pinacolato) diboron (860 mg, 3.37 mmol) and Pd (dppf) Cl2(212 mg, 0.26 mmol) was suspended in DMSO (15 mL) . The system was exchanged with N2. The mixture was stirred at 80 for 8 h. The reaction mixture was diluted with water (60 mL) . The resulting mixture was extracted with DCM (50 mL × 3) . The combined organic layers were washed with saturated aqueous NaCl (15 mL) , dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE/EtOAc (v/v) 20/1 to give a yellow solid product (340 mg, 48.15) .[1650]MS (ESI, pos. ion) m/z: 271.05 [M+1]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With sodium periodate; ammonium acetate In water; acetone at 20℃; | To the solution of 4-pinacolatoboron- 1 H-pyrazole (0.6 g, 3.1 mmol) in acetone/water (30 mL, v/v=l: l) was added NaIO4 (2.0 g, 9.3 mmol) and NH4OAc (0.54 g, 7.1 mmol). The reaction mixture was stirred overnight at room temperature. The result mixture was concentrated to give residues, purification by chromatography (MeOH:DCM=l :5) to give compound lH-pyrazol-4- ylboronic acid (0.3 g, 89percent) as light yellow solid. MS (m/z) (IVf +H): 189. |
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