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CAS No. : | 651030-56-7 | MDL No. : | MFCD18733920 |
Formula : | C14H21BO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NJOVPKLUJRKAGP-UHFFFAOYSA-N |
M.W : | 248.13 | Pubchem ID : | 58685604 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 73.85 |
TPSA : | 38.69 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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.48 |
Log Po/w (WLOGP) : | 1.52 |
Log Po/w (MLOGP) : | 1.4 |
Log Po/w (SILICOS-IT) : | 2.08 |
Consensus Log Po/w : | 1.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.254 mg/ml ; 0.00102 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.287 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.24 |
Solubility : | 0.0144 mg/ml ; 0.0000581 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.12 |
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 |
---|---|---|
89% | With palladium bis[bis(diphenylphosphino)ferrocene] dichloride; potassium acetate In dimethyl sulfoxide at 120℃; for 18 h; Inert atmosphere | Stage 1: 2-[3-(4,4, 5, 5-Tetramethyl- 1, 3,2-dioxaborolan-2-yl)phenyl]ethanol To a solution of 2-(3-bromophenyl)-ethanol (3.0 g, 15 mmol) in anhydrous DMSO (30 mL) were added KOAc (4.39 g, 45 mmol), bis(pinacolato)diboron (5.68 g, 22 mmol) and PdCI2(dppf)2 (0.61 g, 0.74 mmol) and the reaction mixture was heated at 120°C under a nitrogen atmosphere for 18 hrs. The reaction was cooled to RT and EtOAc (60 mL) was added. The reaction mixture was filtered through Celite®, washing with EtOAc (500 mL). The filtrate was washed with sat NaHCO3 (150 mL), water (150 mL), brine (150 mL), dried over Mg504, filtered and concentrated in vacuo. The crude material was purified by automated column chromatography using EtOAc in heptane (gradient 0-100percent) and then column chromatography (33percent EtOAc/heptane) to give the title compound as a pale yellow oil (3.30 g, 89percent).1H NMR (300 MHz, ODd3) ö ppm: 7.70 (2H, m), 7.35 (2H, m), 3.89 (2H, t, J=6.6 Hz),2.90 (2H, t, J=6.6 Hz), 1.51 (1H, s), 1.37 (12H, s). |
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