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CAS No. : | 61049-67-0 | MDL No. : | MFCD14156109 |
Formula : | C12H10O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MKMZYQOQNQAGSX-UHFFFAOYSA-N |
M.W : | 202.21 | Pubchem ID : | 10899678 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.96 |
TPSA : | 39.44 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 2.31 |
Log Po/w (XLOGP3) : | 1.8 |
Log Po/w (WLOGP) : | 2.07 |
Log Po/w (MLOGP) : | 0.79 |
Log Po/w (SILICOS-IT) : | 2.86 |
Consensus Log Po/w : | 1.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.62 |
Solubility : | 0.483 mg/ml ; 0.00239 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.25 |
Solubility : | 1.14 mg/ml ; 0.00566 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.6 |
Solubility : | 0.00504 mg/ml ; 0.0000249 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.54 |
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 |
---|---|---|
70% | for 4 h; Reflux | 5-Benzyloxy-4-oxo-4H-pyran-2-carboxylic acid (13b) (15.87 g, 64.5 mmol) and 1-methyl-2- pyrrolidinone (160 mL) were refluxed for 4 h. Then the solvent was removed azeotropically with N,N-dimethylformamide (160 mL) in high vacuum. The residue was extracted into dichloromethane and washed with 5percent aqueous sodium hydroxide (3 * 90 mL). The organic layer was dried over Na2SO4, concentrated and recrystallized from toluene to give a pale yellow solid (14b) (9.07 g, 70percent). |
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