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CAS No. : | 573-20-6 | MDL No. : | MFCD00021469 |
Formula : | C15H14O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RYWSYCQQUDFMAU-UHFFFAOYSA-N |
M.W : | 258.27 | Pubchem ID : | 11310 |
Synonyms : |
Acetomenaphthone;Menadiol diacetate;Vitamin K diacetate;NSC 403062;Kapilin
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 71.91 |
TPSA : | 52.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 2.66 |
Log Po/w (XLOGP3) : | 3.04 |
Log Po/w (WLOGP) : | 3.0 |
Log Po/w (MLOGP) : | 2.98 |
Log Po/w (SILICOS-IT) : | 3.28 |
Consensus Log Po/w : | 2.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.48 |
Solubility : | 0.0851 mg/ml ; 0.00033 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.81 |
Solubility : | 0.04 mg/ml ; 0.000155 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.62 |
Solubility : | 0.00624 mg/ml ; 0.0000242 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.84 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
84.2% | With dmap; palladium on activated charcoal; hydrogen In ethyl acetate at 20℃; for 4 h; | 2-methyl-l,4-naphthoquinone (1) (20.0 g) was dissolved in ethyl acetate (200 g). Acetic anhydride (29.65 g), DMAP (1.42 g) and Pd/C (0.6 g) were added. The mixture was stirred at room temperature under hydrogen overnight. Pd/ C was filtered out and the filtered liquor was washed with brine. The organic layer was concentrating and recrystallized in water (60 g) and IPA (80 g) solution, thereby obtaining 28.0 g of the title compound as white crystals (yield: 84.2percent, HPLC purity: 99.8percent). The compound was characterized by 'H-NMR: δ 2.27, s, 3H; 2.46, s, 3H; 2.50, s, 3H; 7.27, s, 1H; 7.55-7.62, m, 2H; 7.85-7.89, d, 2H. |
84.2% | With dmap; palladium on activated charcoal In ethyl acetate at 20℃; Inert atmosphere | 2-methyl-l,4-naphthoquinone (1) (20.0 g) was dissolved in ethyl acetate (200 g). Acetic anhydride (29.65 g), DMAP (1.42 g) and Pd/C (0.6 g) were added. The mixture was stirred at room temperature under hydrogen overnight. Pd/ C was filtered out and the filtered liquor was washed with brine. The organic layer was concentrating and recrystallized in water (60 g) and IPA (80 g) solution, thereby obtaining 28.0 g of the title compound as white crystals (yield: 84.2percent, HPLC purity: 99.8percent). |
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