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CAS No. : | 412343-21-6 | MDL No. : | MFCD04037223 |
Formula : | C12H20BClO3Si | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KPSMCFBSUNQTHV-UHFFFAOYSA-N |
M.W : | 286.63 | Pubchem ID : | 21107087 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 79.67 |
TPSA : | 49.69 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 : | No |
Log Kp (skin permeation) : | -5.06 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 4.21 |
Log Po/w (WLOGP) : | 2.4 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | -0.06 |
Consensus Log Po/w : | 1.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.25 |
Solubility : | 0.016 mg/ml ; 0.000056 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.96 |
Solubility : | 0.00312 mg/ml ; 0.0000109 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.73 |
Solubility : | 0.0536 mg/ml ; 0.000187 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.39 |
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 |
---|---|---|
82% | With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; at 80.0℃; for 0.666667h; | A solution of methyl 6-[(trifluoromethyl)sulfonyl]oxy}-l-naphthoate (0.97 g, 2.91 mmol), tetrakis(triphenylpliospliine) palladium (0) (0.13 g, 0.116 mmol), 2 MNa2CO3 (13.6 niL) and 2-chloro-4-[((l,l-dimethylethyl)dimethylsilyi)oxy] phenylboronic acid (1 g, 3.49 mmol) in ethylene glycol dimethyl ether (15.5 mL) was heated at 800C for 40 minutes. The reaction mixture was cooled to room temperature, diluted with water and EtOAc, and transferred to a separatory funnel. The organic phase was separated, washed with brine, dried over MgSO4, filtered, and the filtrate was concentrated to give the crude product as an oil. The crude material was purified by flash chromatography over SiO2 with a Hex:EtOAc (0 to 20% EtOAc) gradient to afford 0.74 g (82%) of the title compound as a white solid. 1H NMR (400 MHz, DMSO- d6): delta 10.06 (s, 1 H), 8.75 (d, J = 9 Hz, 1 H), 8.22 (d, J = 8 Hz, 1 H), 8.13 (d, J = 7 Hz, 1 H), 8.01 (s, 1 H), 7.68 (m, IH), 7.61 (t, J = 8 Hz, 1 H), 7.34 (d, J = 9 Hz, 1 H), 6.96 (m, 1 H), 6.86 (m, 1 H), 3.93 (s, 3 H). |
[ 159191-56-7 ]
4-(tert-Butyldimethylsiloxy)phenyl boronic acid
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