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CAS No. : | 43153-12-4 | MDL No. : | MFCD15523550 |
Formula : | C11H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RZKOHSYWTLEMBY-UHFFFAOYSA-N |
M.W : | 192.21 | Pubchem ID : | 11310039 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.5 |
TPSA : | 43.37 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) : | -6.24 cm/s |
Log Po/w (iLOGP) : | 1.71 |
Log Po/w (XLOGP3) : | 1.74 |
Log Po/w (WLOGP) : | 1.6 |
Log Po/w (MLOGP) : | 1.61 |
Log Po/w (SILICOS-IT) : | 2.58 |
Consensus Log Po/w : | 1.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.12 |
Solubility : | 1.47 mg/ml ; 0.00767 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.27 |
Solubility : | 1.04 mg/ml ; 0.0054 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.23 |
Solubility : | 0.112 mg/ml ; 0.000582 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
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 |
---|---|---|
57% | With tris-(dibenzylideneacetone)dipalladium(0); tri-1-napthylphosphine; potassium carbonate In tetrahydrofuran; water at 65℃; for 18 h; Inert atmosphere | A screw cap tube was loaded with (4-formylphenyl)boronic acid (450 mg, 3mmol), ethylbromoacetate (0.22 mL, 2 mmol), potassium carbonate (830 mg, 6 mmol),Pd2(dba)3 (46 mg, 0.05 mmol), tri-1-naphtylphosphine (62 mg, 0.15 mmol), H20 (0.5 mL)and THF (4.5 mL). The mixture was degassed with nitrogen for 5 mm and then heated to 65 °C for 18 h. The reaction was cooled to room temperature and diluted with ethyl acetate (50 mL) and washed with water (2 x 50 mL). The organic phase was filtered through a phase separator and the solvent was removed in vacuo. The residue was purified by silica gel chromatography, eluting with 0-20percent EtOAc in isohexane, to yield ethyl 2-(4-formylphenyl)acetate as colourless oil (327 mg, 57percent).‘H NMR (400 MHz, CDC13): ö 9.99 (s, 1 H), 7.83 (d, J = 8.0 Hz, 2 H), 7.45 (d, J = 8.0 Hz, 2 H), 4.19-4.12 (m, 2 H), 3.70 (s, 2 H), 1.28-1.20 (m, 3 H). LCMS (Method 1):[MH+] = 193 at 3.58 mm. |
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