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CAS No. : | 19675-63-9 | MDL No. : | MFCD00016543 |
Formula : | C10H8O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HAEJSGLKJYIYTB-ZZXKWVIFSA-N |
M.W : | 192.17 | Pubchem ID : | 697959 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.07 |
TPSA : | 74.6 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.52 cm/s |
Log Po/w (iLOGP) : | 1.14 |
Log Po/w (XLOGP3) : | 1.34 |
Log Po/w (WLOGP) : | 1.37 |
Log Po/w (MLOGP) : | 1.47 |
Log Po/w (SILICOS-IT) : | 1.14 |
Consensus Log Po/w : | 1.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.99 |
Solubility : | 1.94 mg/ml ; 0.0101 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.51 |
Solubility : | 0.596 mg/ml ; 0.0031 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.24 |
Solubility : | 11.1 mg/ml ; 0.0578 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
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 |
---|---|---|
73% | With tributyl-amine; potassium carbonate In N,N-dimethyl-formamideGreen chemistry | General procedure: In a typical reaction, aryl halides (9 mmol), phenylethylene (15 mmol) (or acrylic acid), tributylamine (30 mmol) and DMF (10 mL) were placed in a round-bottomed flask with 1.47 molpercent AOFs–Ni(0) as catalyst. The reaction was carried out in a temperature controlled oil bath. After completion of the reaction, the mixture was cooled to room temperature. Then the AOFs–Ni(0) was separated from the mixture by filtration and washed sequentially with hot ethanol and reused in thenext reaction. The filtrate was extracted with ethyl acetate (30 mL) and washed with distilled water (3 × 15 mL). The solvent was then removed by rotary evaporation to give a crude product. The crude product was purified by column chromatography on H 60-silica powder using mixed solvent (petroleum ether/ethyl acetate = 3/1). The pure products were characterised by melting point, 1H NMR, HRMS and GC-MS spectroscopy.#10;#10; |
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