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CAS No. : | 67333-67-9 | MDL No. : | MFCD22571578 |
Formula : | C10H14O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PFJHRKIZEPYPOQ-UHFFFAOYSA-N |
M.W : | 182.22 | Pubchem ID : | 11137754 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.08 |
TPSA : | 43.37 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) : | -6.84 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 0.81 |
Log Po/w (WLOGP) : | 1.33 |
Log Po/w (MLOGP) : | 1.1 |
Log Po/w (SILICOS-IT) : | 1.6 |
Consensus Log Po/w : | 1.4 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.35 |
Solubility : | 8.18 mg/ml ; 0.0449 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.3 |
Solubility : | 9.08 mg/ml ; 0.0498 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.58 |
Solubility : | 4.83 mg/ml ; 0.0265 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.56 |
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 |
---|---|---|
92.8 %Chromat. | With palladium 10% on activated carbon In N,N-dimethyl acetamide at 150℃; for 20 h; | Is a starting compound, 2-methyl-4-oxo-2-cyclohexene carboxylate wherein (2), R1 = H, R2 = CH3] N of (730 mg), N-dimethylacetamide (DMA; bp.165 ) solution (4mL) taken up in the reactor, a further 10percent palladium charcoal (50percent moisture; plus 100mg). The amount after the reaction system was reacted for 2 hours while heating and stirring at 0.99 ° C., the amount of the raw material 4-hydroxy-2-methylbenzoic acid methyl in the reaction mixture (target compound (1)) (2) It was analyzed by HPLC. As a result, the yield of the objective compound (1) is 94.8percent residual ratio of the starting compound (2) was 0.1percent. |
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