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CAS No. : | 40204-26-0 | MDL No. : | MFCD00138132 |
Formula : | C10H10O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CFLAHQSWDKNWPW-UHFFFAOYSA-N |
M.W : | 194.18 | Pubchem ID : | 181659 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.89 |
TPSA : | 63.6 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) : | -6.31 cm/s |
Log Po/w (iLOGP) : | 0.94 |
Log Po/w (XLOGP3) : | 1.66 |
Log Po/w (WLOGP) : | 1.05 |
Log Po/w (MLOGP) : | 1.28 |
Log Po/w (SILICOS-IT) : | 1.33 |
Consensus Log Po/w : | 1.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.08 |
Solubility : | 1.63 mg/ml ; 0.00838 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.61 |
Solubility : | 0.477 mg/ml ; 0.00246 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.27 |
Solubility : | 1.04 mg/ml ; 0.00533 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.64 |
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 |
---|---|---|
48% | at 80℃; Inert atmosphere | To a flame dried 150 mL pressure tube under argon was added Meldrum’s acid (2.00 g, 13.8 mmol) and anhydrous MeCN (40 mL).To the resulting solution was added benzyl alcohol (1.44 mL, 13.8 mmol), the tube was tightly capped, and refluxed overnight. The reaction was concentrated under reduced pressure and purified with column chromatography (70/30 hexanes/EtOAc) to give 16b (1.28 g, 6.59 mmol) as a colorless oil in 48percent yield. |
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