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CAS No. : | 335599-07-0 | MDL No. : | MFCD01606212 |
Formula : | C8H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XAESUVRCRNJFDR-UHFFFAOYSA-N |
M.W : | 156.18 | Pubchem ID : | 12872348 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.71 |
TPSA : | 35.53 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) : | -6.99 cm/s |
Log Po/w (iLOGP) : | 1.89 |
Log Po/w (XLOGP3) : | 0.37 |
Log Po/w (WLOGP) : | 0.44 |
Log Po/w (MLOGP) : | 0.69 |
Log Po/w (SILICOS-IT) : | 1.13 |
Consensus Log Po/w : | 0.91 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.84 |
Solubility : | 22.4 mg/ml ; 0.143 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.68 |
Solubility : | 32.5 mg/ml ; 0.208 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.78 |
Solubility : | 26.1 mg/ml ; 0.167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.05 |
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 |
---|---|---|
45.8% | at 90 - 100℃; for 3 h; | A stirred suspension of 2,5-dihydrofuran (14 g, 200 mmol) and Cu(II)(acac) (1.05 g, 4 mmol) was heated at 90-100° C. and a solution of ethyl diazoacetate (27.3 g, 240 mmol) in PhH (240 mL) was added slowly over 3 h. After the addition was complete, it was cooled to RT and solvents evaporated. The residue was dissolved in petroleum ether and adsorbed on a column of neutral alumina (240 g of alumina per 10 mmol of diazoester) and eluted with 500 mL of petroleum ether and 500 mL of Et2O. The solvent was removed and affording impure ester which was distilled at approximately 105° C. (18-19 mm Hg). The distillate was further purified by SiO2 chromatography eluting with an EtOAc/hexane gradient (0 to 30percent EtOAc) to afford 15.39 g (45.8percent) of 54 (I. Reichelt and H. J. Reissig, Chem. Ber. 1983 116:3895). |
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