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CAS No. : | 81926-24-1 | MDL No. : | MFCD08436969 |
Formula : | C10H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YQBBCPKSALSCAP-UHFFFAOYSA-N |
M.W : | 162.19 | Pubchem ID : | 10986562 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.13 |
TPSA : | 18.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 1.93 |
Log Po/w (WLOGP) : | 1.56 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 3.1 |
Consensus Log Po/w : | 2.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.43 |
Solubility : | 0.601 mg/ml ; 0.0037 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.94 |
Solubility : | 1.86 mg/ml ; 0.0114 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.97 |
Solubility : | 0.174 mg/ml ; 0.00107 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
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 |
---|---|---|
80% | With n-butyllithium In tetrahydrofuran; hexane at 0℃; for 0.166667 h; Inert atmosphere | A solution of 10.50 g (26.6 mmol) of the dibromo bis-ether 3 in 250 mL of dry THF was placed in a N2 atmosphere and cooled to 0 °C. A solution of 2.5 M n-butyllithium in hexanes (23.52 mL, 2.2 equiv) was added very quickly (addition time: 7 s) to the rapidly stirred solution using a syringe with a large gauge needle. The reaction mixture was stirred for 10 min, and solvent was removed in vacuo. The residue was partitioned between EtOAc and H2O, and the organic phase was dried with Na2SO4 and evaporated to furnish the crude product, which was chromatographed on silica gel (petroleum ether 60-90 °C : ethyl acetate = 20:1) to afford the products 4 (3.47 g, 80percent) as white crystals. Yield 80percent. White solid. 1H NMR (300 MHz, CDCl3) δ: 6.63 (2H, s), 4.52 (4H, t, J = 8.6 Hz), 3.13 (4H, t, J = 8.5 Hz). 13C NMR (75 MHz, CDCl3) δ : 154.12 (C), 125.93 (C), 105.88 (CH), 71.51 (CH2), 30.31 (CH2). |
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