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CAS No. : | 49855-03-0 | MDL No. : | MFCD00045943 |
Formula : | C10H12O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JKTUZDBNDYMNLO-UHFFFAOYSA-N |
M.W : | 196.20 | Pubchem ID : | 5201573 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.81 |
TPSA : | 55.76 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) : | -6.49 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | 1.42 |
Log Po/w (WLOGP) : | 1.55 |
Log Po/w (MLOGP) : | 1.09 |
Log Po/w (SILICOS-IT) : | 1.46 |
Consensus Log Po/w : | 1.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.94 |
Solubility : | 2.26 mg/ml ; 0.0115 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.2 |
Solubility : | 1.25 mg/ml ; 0.00637 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.45 |
Solubility : | 0.691 mg/ml ; 0.00352 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
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 |
---|---|---|
67% | at 0 - 20℃; for 3 h; | Method B: To a reaction vessel containing 3-(3-methoxy-phenoxy)-propionic acid (1) (7.00 g, 35.6 mmol) at 0° C. was added slowly trifluoromethanesulfonic acid (15 mL). The reaction mixture was stirred for 3 hours while allowing to warm up to room temperature. After cooling to 0° C., the reaction mixture was quenched with crushed ice, then extracted with Et2O (2*300 mL). The organic layer was washed with water (2*), aqueous NaHCO3, water, brine, then dried (Na2SO4), filtered and concentrated to give a crude oil, which was purified by silica gel chromatography to give a pure product as a yellow solid. Yield: 4.26 g (67percent). 1H-NMR (300 MHz, CDCl3): δ 2.76 (t, J=6.3 Hz, 2H), 3.84 (s, 3H), 4.52 (t, J=6.3 Hz, 2H), 6.41 (d, J=2.3 Hz, 1H), 6.58 (dd, J=8.8, 2.3 Hz, 1H), 7.84 (d, J=8.8 Hz, 1H); MS (ESI) m/z 179 ([M+H]+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | at 67℃; for 1 h; | 3-(2-Methoxyphenoxy)propanoic acid (5.61 mmol) and polyphosphoric (25 ml_) are combined and heated at 67 0C for 1 h. The reaction mixture is diluted with ice water (150 ml_) and the precipitated solids are collected by filtration, washed with water, and dried to provide 8-methoxy-2,3-dihydrochromen-4-one (Target C2) in 67percent yield as a brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | at 67℃; for 1 h; | 3-(2-Methoxyphenoxy)propanoic acid (5.61 mmol) and polyphosphoric (25 ml_) are combined and heated at 67 0C for 1 h. The reaction mixture is diluted with ice water (150 ml_) and the precipitated solids are collected by filtration, washed with water, and dried to provide 8-methoxy-2,3-dihydrochromen-4-one (Target C2) in 67percent yield as a brown solid. |
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