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CAS No. : | 1560648-02-3 | MDL No. : | MFCD22414577 |
Formula : | C16H19BO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PWFWFPILWWBDTG-UHFFFAOYSA-N |
M.W : | 270.13 | Pubchem ID : | 75531172 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 82.45 |
TPSA : | 38.69 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.25 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.8 |
Log Po/w (WLOGP) : | 2.84 |
Log Po/w (MLOGP) : | 1.96 |
Log Po/w (SILICOS-IT) : | 2.41 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.21 |
Solubility : | 0.0165 mg/ml ; 0.0000613 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.31 |
Solubility : | 0.0133 mg/ml ; 0.0000493 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.1 |
Solubility : | 0.00216 mg/ml ; 0.000008 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
70% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In N,N-dimethyl-formamide at 90℃; for 3 h; Inert atmosphere | A mixture of compound 68-1 (437 mg, 1.62 mmol), compound 1 -8-2 (420 mg. 1.7 mmol), Pd(dppf)Cl2.CH2Cl2 (67 mg, 0.08 mmol) and KOAc (400 mg. 4.05 mmol) in DMF (5.0 niL) was stirred at 90 °C under N2 for 3 hrs. After the reaction was completed, the mixture was cooled to rt, diluted with EtOAc (50.0 mL) and filtered through a celite pad. The filtrate was washed with water (20.0 mL x 3) and brine, dried over anhydrous Na2S04 and concentrated in vacuo. The residue was purified by a silica gel column chromatography (PE/EtOAc (v/v) = 15/1 ) to give the title compound (306 mg, 70percent) as a pale yellow solid. The compound was characterized by the following spectroscopic data: MS (ESI. pos.ion) mlz: 271.5 [M+H] +; NMR (400 MHz. CDC13) δ (ppm): 8.53-8.50 (m. I H). 8.45-8.43 (m. I H). 7.83. 7.81 (m. m, I H), 7.62-7.58 (m, IH), 7.52-7.48 (m, I H). 7.06, 7.04 (br. br. I H). 6.17 (br, I H), 1.57 (m, 6H), 1.54 (m, 6H). |
70% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In N,N-dimethyl-formamide at 90℃; for 3 h; Inert atmosphere; Sealed tube | A mixture of compound 23-1 (0.44 g, 1.62 mmol), compound 1-14-2 (0.42 g, 1.7 mmol), Pd(dppf)Cl2 CH2Cl2 (67 mg, 0.08 mmol) and KOAc (0.4 g, 4.05 mmol) in DMF (5.0 mL) was stirred at 90 °C under N2 for 3.0 hrs. After the reaction was completed, the mixture was cooled to rt, diluted with EtOAc (50 mL) and filtered through a celite pad. The filtrate was washed with water (20 mL x 3) and brine, dried over anhydrous Na2SC>4 and concentrated in vacuo. The residue was purified by silica gel column chromatography (PE/EtOAc (v/v) = 15/1) to give the title compound as a pale yellow solid (0.31 g, 70percent). The compound was characterized by the following spectroscopic data: MS (ESI, pos.ion) mlz: 271.5 [M+H]+; and NMR (400 MHz, CDC13) δ (ppm): 8.53-8.50 (m, 1H), 8.45-8.43 (m, 1H), 7.83, 7.81 (m, m, 1H), 7.62-7.58 (m, 1H), 7.52-7.48 (m, 1H), 7.06, 7.04 (br, br, 1H), 6.17 (br, 1H), 1.57 (m, 6H), 1.54 (m, 6H). |
70% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In N,N-dimethyl-formamide at 90℃; for 3 h; Inert atmosphere | A mixture of compound 26-1 (0.44 g. 1.62 mmol). compound 1-14-2 (0.42 g. 1.7 mmol). Pd(dppf)ClyCH:Cl2(67.0 mg.0.08 mmol) and KOAc (0.40 g.4.05 mmol) in DMF (5.0 mL) was stirred at 90 °C under ; for 3.0 hrs. After the reaction was completed, the mixture was cooled to rt. diluted with LtOAc (50 mL) and filtered through a celite pad. The filtrate was washed with water (20 mL x 3) and brine, dried over anhydrous Na:S04and concentrated in vacuo. The residue was purified by silica gel column chromatograph (PF/EtOAc (\7v) = 15/1) to give the title compound (0. 1 g.70 percent) as a pale yellow solid. The compound was characterized by the follow ing spectroscopic data:MS (ESI. pos.ion) ml:: 271.5 [M+H] : and . . . . . . . . . 7.62-7.58 (m, 1 H), 7.52-7.48 (m.1 H).7.06, 7.04 (br, br, 1 H), 6.17 (br, 1 H). ] .57 (m, 6H), 1.54 (m, 6H) |
70% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In N,N-dimethyl-formamide at 90℃; for 3 h; Inert atmosphere | 12435] A mixture of compound 68-1 (437 mg, 1.62 mmol), compound 1-8-2 (420 mg, 1.7 mmol), Pd(dppf)C12.CH2C12 (67 mg, 0.08 mmol) and KOAc (400 mg, 4.05 mmol) in DMF (5.0 mE) was stirred at 900 C. under N2 for 3 hrs. After the reaction was completed, the mixture was cooled to rt, diluted with EtOAc (50.0 mE) and filtered through a celite pad. The filtrate was washed with water (20.0 mLx3) and brine, dried over anhydrous Na2504 and concentrated in vacuo. The residue was purified by a silica gel column chromatography (PE/EtOAc (v/v)1 5/1) to give the title compound (306 mg, 70percent) as a pale yellow solid. The compoundwas characterized by the following spectroscopic data:12436] MS (ESI, pos.ion) mlz: 271.5 [M+H]12437] ‘H NMR (400 MHz, CDC13) ö (ppm): 8.53-8.50 (m,1H), 8.45-8.43 (m, 1H), 7.83, 7.81 (m, m, 1H), 7.62-7.58 (m,1H), 7.52-7.48 (m, 1H), 7.06, 7.04 (br, br, 1H), 6.17 (br, 1H),1.57 (m, 6H), 1.54 (m, 6H). |
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