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CAS No. : | 40492-52-2 | MDL No. : | MFCD09029838 |
Formula : | C8H8O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JNYKOGUXPNAUIB-UHFFFAOYSA-N |
M.W : | 136.15 | Pubchem ID : | 11126311 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.81 |
TPSA : | 29.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 1.78 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | 1.09 |
Log Po/w (SILICOS-IT) : | 2.06 |
Consensus Log Po/w : | 1.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.25 |
Solubility : | 0.766 mg/ml ; 0.00563 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.02 |
Solubility : | 1.31 mg/ml ; 0.00962 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.08 |
Solubility : | 1.13 mg/ml ; 0.00828 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
51% | With hydrogen In ethanol for 19 h; | B. 2,3-Dihydro-benzofuran-5-ol. To a solution of Benzofuran-5-ol (300 mg; 2.24 mmol) in ethanol (10 mL) was added 10percent Pd-C (20 mg) and the mixture was shaken under 50 psi hydrogen atmosphere in a Parr hydrogenator for 19 h. The reaction was filtered and concentrated to give a crude material. The crude material was recrystallized from toluene twice. The solid was collected by vacuum filtration and dried to give the title compound (155 mg; 51percent yield). 1H NMR (400 MHz, CDCl3): δ 6.71-6.75 (m, 1H), 6.62-6.66 (m, 1H), 6.55-6.60 (m, 1H), 4.54 (t, 2H), 4.35 (s, 1H), 3.18 (t, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With boron tribromide In dichloromethane at -60 - 20℃; for 17 h; | To a solution of Example 2d (43.1 g, 0.29 mol) in DCM (800 mL) at -60 °C was added BBr3 (215 mL, 1M in DCM) dropwise. The reaction mixture was allowed to stir at room temperature for 17 h. The reaction mixture was quenched slowly with MeOH (200 mL), and basified with NaHC03 to pH~8. The organic layer was separated, dried over Na2S04, filtrated and concentrated under reduced pressure. The residue was purified by silica gel chromatography, eluting with 10percent of EtOAc in Petroleum Ether, to give the desired product (Example 2e, 14.8 g, yield 38percent) as white solid. 1H NMR (400 MHz, DMSO) δ 8.76 (s, 1H), 6.59 (d, J= 8.5 Hz, 1H), 6.51 (d, J= 2.8 Hz, 1H), 6.46 (dd, J = 8.5, 2.9 Hz, 1H), 3.60 (t, J= 7.6 Hz, 2H), 2.96 (t, J= 7.6 Hz, 2H). |
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