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CAS No. : | 797755-07-8 | MDL No. : | MFCD04038755 |
Formula : | C14H19BO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FNLWHBHWDXCWHV-UHFFFAOYSA-N |
M.W : | 262.11 | Pubchem ID : | 3719002 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 74.46 |
TPSA : | 55.76 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) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.37 |
Log Po/w (WLOGP) : | 1.61 |
Log Po/w (MLOGP) : | 1.27 |
Log Po/w (SILICOS-IT) : | 1.63 |
Consensus Log Po/w : | 1.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.266 mg/ml ; 0.00101 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.18 |
Solubility : | 0.173 mg/ml ; 0.000658 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.78 |
Solubility : | 0.0437 mg/ml ; 0.000167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.86 |
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 |
---|---|---|
92% | With pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In ethyl acetate at 20℃; for 3h; | 1.2 Step 2-Preparation of N-[6-methoxy-5-(trifluoromethyl)-3-pyridyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide, 6 To a mixture of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (4, 2.02 g, 7.71 mmol), 6-methoxy-5-(trifluoromethyl)pyridin-3-amine (5, 1.48 g, 7.70 mmol) and pyridine (1.83 g, 23.1 mmol) in ethyl acetate (80 ml) was added slowly propylphosphonic anhydride (50 wt % solution in ethyl acetate, 9.1 ml, 15.4 mmol). The reaction mixture was allowed to stir at room temperature for 3 hours. The reaction was diluted with ethyl acetate and was washed with saturated aqueous ammonium chloride, water and brine. The organic layer was dried over anhydrous magnesium sulfate, filtered and concentrated down under reduced pressure to provide 3.10 g (92% yield) of compound 6, which was used for the next step without purification. MS ESI [M+H+]+=437.25 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | Stage #1: carbon dioxide; 2-(4-(chloromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane With N,N,N,N,-tetramethylethylenediamine; 1,3-dicyano-2,4,5,6-tetrakis(N,N-diphenylamino)-benzene; lithium tert-butylate In N,N-dimethyl-formamide at 20℃; for 8h; Irradiation; Stage #2: Acidic conditions; |
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