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CAS No. : | 27383-86-4 | MDL No. : | MFCD09701312 |
Formula : | C9H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YDKNBNOOCSNPNS-UHFFFAOYSA-N |
M.W : | 177.16 | Pubchem ID : | 13353743 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.29 |
TPSA : | 52.33 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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 2.06 |
Log Po/w (WLOGP) : | 1.61 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.71 |
Consensus Log Po/w : | 1.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.62 |
Solubility : | 0.428 mg/ml ; 0.00242 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.79 |
Solubility : | 0.289 mg/ml ; 0.00163 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.99 |
Solubility : | 0.182 mg/ml ; 0.00103 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.49 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
90% | Stage #1: With 3-benzyl-1-(1-((2,6-diisopropylphenyl)imino)ethyl)-1H-imidazol-3-ium chloride; potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 80℃; for 18 h; Inert atmosphere Stage #2: at 65℃; for 1 h; Inert atmosphere |
In the reaction flask, Under argon, a catalyst (9.9 mg, 0.025 mmol, 5 molpercent), Potassium tert-butoxide (0.0672 g, 0.6 mmol), DMF (3.0 mL) Benzoxazole (50.7 μl, 0.5 mmol), carbon dioxide gas, The reaction was stirred at 80 ° C for 18 hours under normal pressure. Cooled to 65 ° C, Methyl iodide (93 μl, 1.5 mmol) was added and the reaction was stirred at 65 ° C for 1 hour. The reaction was quenched with deionized water and the reaction product was extracted with ethyl acetate. The yield was 95percent by gas chromatography, The column chromatography was carried out in a volume ratio of ethyl acetate / petroleum ether 1:10 mixed solvent as developing solvent) in a yield of 90percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | for 3 h; Reflux | Benzoxazole-2-carboxylic acid methyl ester (3): A mixture of compound 2 (0.01 mol) and triethyl amine (0.5 mL) in methanol (5 mL) was refluxed for 3 h. After cooling, the mixture was poured into crushed ice, and neutralized with 5percent aq. HCl solution. The precipitated solid was filtered and purified using column chromatography (petroleum ether:ethyl acetate, 9:1) to yield pure 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.72 g | With azodicarboxylic acid bis(2-methoxyethyl) ester; triphenylphosphine In tetrahydrofuran at 20℃; for 3 h; Cooling with ice | A mixture of 2.16 g of azodicarboxylic acid bis(2- methoxyethyl)ester and 10 ml of THF was added dropwise to a mixture of 1.2 g of methyl 2-[(2-hydroxyphenyl)amino]-2- oxo-acetate, 2.42 g oftriphenylphosphine, and 25 ml of THF under ice cooling, followed by stirring for 3 hours at room temperature. The reaction mixture was concentrated under reduced pressure, and the residues were subjected to silica gel column chromatography, thereby obtaining 0.72 g of methyl benzoxazole-2-carboxylate (hereinafier, described as a “compound 16 of the present invention”).Compound 16 of the Present Invention11219] ‘H-NMR (CDC13) ö: 7.92-7.89 (m, 1H), 7.70-7.66 (m, 1H), 7.57-7.52 (m, 1H), 7.50-7.45 (m, 1H), 4.10 (s, 3H) |
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