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CAS No. : | 2745-26-8 | MDL No. : | MFCD00798036 |
Formula : | C6H6O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VYSRZETUSAOIMP-UHFFFAOYSA-N |
M.W : | 126.11 | Pubchem ID : | 75974 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 30.25 |
TPSA : | 50.44 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) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 1.09 |
Log Po/w (XLOGP3) : | 0.08 |
Log Po/w (WLOGP) : | 0.91 |
Log Po/w (MLOGP) : | -0.25 |
Log Po/w (SILICOS-IT) : | 0.96 |
Consensus Log Po/w : | 0.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.95 |
Solubility : | 14.1 mg/ml ; 0.112 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.69 |
Solubility : | 25.5 mg/ml ; 0.203 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.35 |
Solubility : | 5.67 mg/ml ; 0.045 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.02 |
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 |
---|---|---|
97.8% | With hydrogenchloride; sodium hydroxide In methanol | In a mixed solution of 30 mL of a 3 N sodium hydroxide solution and 30 mL of methanol, was dissolved 3.34 g (31.2 mmol) of 2-α-furylacetonitrile and the resulting solution was heat-refluxed for 2 hours and 30 min. while stirring the solution. The solution was cooled to room temperature and extracted with ether. The water layer was mixed with 20 mL of concentrated hydrochloric acid to liberate organic substances, followed by extraction with ether. The ether layer was collected, dried over magnesium sulfate anhydride, concentrated under reduced pressure to give 3.84 g (30.5 mmol) of 2-α-furylacetic acid with a yield of 97.8percent. |
25.2 g | for 4 h; Reflux | 2-(Furan-2-yl)acetonitrile was suspended in 300 mL of distilled water, mixed with 50 g (0.89 mmol) of potassium hydroxide and heated for 4 hours under reflux. After completion of the reaction, the reaction solution was diluted with diethyl ether and separated. The resulting aqueous layer was acidified with concentrated hydrochloric acid and extracted with ethyl acetate. The organic layer was washed with saturated aqueous sodium chloride, dried over anhydrous magnesium sulfate and filterd, and the filtrate was concentrated under reduced pressure to give 25.2 g of the desired product. |
25.2 g | for 4 h; Reflux | 2-(Bromomethyl)furan was dissolved in 125 mL of N,N-dimethylformaide, mixed with 13.7 g (0.280 mmol) of sodium cyanide and stirred at room temperature for 11 hours. After the stirring, the reaction solution was mixed with 100 mL of N,N-dimethylformamide and 13.7 g (0.280 mmol) of sodium cyanide and stirred for another 8 hours. After completion of the reaction, the reaction solution was diluted with diethyl ether and washed with distilled water. The organic layer was washed with saturated aqueous sodium hydrogen carbonate and with saturated aqueous sodium chloride, dried over anhydrous sodium sulfate and filtered, and the filtrate was concentrated under reduced pressure to give crude 2-(furan-2-yl)acetonitrile. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With hydrogenchloride; potassium hydroxide In ethanol; water | Preparation 18 Sodium 2-(2-Furylmethyl)penem-3-carboxylate STR176 A mixture of furanacetonitrile (26.5 g, 0.248 mole), ethanol (100 ml) and 20percent potassium hydroxide in water (100 ml) was heated under reflux with stirring for 17 h. The ethanol was evaporated in vacuo. The remaining solution was diluted with 100 ml of water and washed with ether (2*50 ml). The aqueous layer was treated with charcoal, filtered, cooled to 0° and acidified with 100 ml of cold 10percent hydrochloric acid. This mixture was extracted with dichloromethane (4*100 ml). The extract was decanted from a tarry precipitate, treated with charcoal, filtered and the solvent was evaporated in vacuo to give the furyl acetic acid 1 as a light yellow solid, 22.9 g (73percent yield). Procedure of: J. Plucker and E. Amstutz. J. Amer. Chem. Soc. 62, 1512 (1940). |
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