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CAS No. : | 38157-08-3 | MDL No. : | MFCD00228704 |
Formula : | C19H20O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MANFNAQSNYBICG-ZRDIBKRKSA-N |
M.W : | 312.36 | Pubchem ID : | 6001627 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.21 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 89.71 |
TPSA : | 44.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.53 cm/s |
Log Po/w (iLOGP) : | 3.17 |
Log Po/w (XLOGP3) : | 3.77 |
Log Po/w (WLOGP) : | 3.59 |
Log Po/w (MLOGP) : | 3.09 |
Log Po/w (SILICOS-IT) : | 4.34 |
Consensus Log Po/w : | 3.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.01 |
Solubility : | 0.0305 mg/ml ; 0.0000978 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.4 |
Solubility : | 0.0123 mg/ml ; 0.0000395 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.74 |
Solubility : | 0.000567 mg/ml ; 0.00000182 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.87 |
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 |
---|---|---|
88% | Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 4 h; Inert atmosphere; Reflux Stage #2: With water; sodium sulfate In tetrahydrofuran; diethyl ether |
General procedure: To a stirred suspension of LiAlH4 (0.303 g, 7.98 mmol) in dry THF (10 mL) at 0 °C, a solution of α,β unsaturated ester 25a (0.85 g, 3.19 mmol) in dry THF (10 mL) was added drop wise. Then the reaction mixture was refluxed for 4 h and cooled to 0 °C, diluted with ether and quenched by the dropwise addition of saturated aqueous Na2SO4. The solid material was filtered and washed thoroughly with hot ethyl acetate several times. The combined organic layers were dried over anhydrous Na2SO4. The solvent was removed in vacuo and the residue was purified by silica gel column chromatography (EtOAc/pet-ether, 3:7) to afford pure compound 26a (0.628 g, 87percent) as a viscous liquid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | for 4 h; Reflux; Inert atmosphere | General procedure: Ethyl(triphenylphosphoranylidene)acetate (1.55 g, 4.46 mmol) was added to a stirred solution of 3,4,5-trimethoxy benzaldehyde 13a (0.73 g, 3.72 mmol) in benzene (10 mL). Then the reaction mixture was refluxed for 4 h. The solvent was removed in vacuo, and the residue was purified by silica gel column chromatography (EtOAc/pet-ether, 1:19) to afford the pure compound 25a (0.89 g, 90percent) as a white solid. |
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