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CAS No. : | 1914-60-9 | MDL No. : | MFCD03086168 |
Formula : | C9H8O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WEVFUSSJCGAVOH-UHFFFAOYSA-N |
M.W : | 164.16 | Pubchem ID : | 2776555 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.36 |
TPSA : | 46.53 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 1.38 |
Log Po/w (XLOGP3) : | 1.48 |
Log Po/w (WLOGP) : | 1.07 |
Log Po/w (MLOGP) : | 0.98 |
Log Po/w (SILICOS-IT) : | 1.43 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.09 |
Solubility : | 1.32 mg/ml ; 0.00805 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.06 |
Solubility : | 1.42 mg/ml ; 0.00863 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.82 |
Solubility : | 2.47 mg/ml ; 0.015 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.39 |
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 |
---|---|---|
74% | With hydrogen In ethyl acetate for 48 h; | a) (R,S)-2,3-Dihydro-benzofuran-2-carboxylic acid (54a) Commercially available benzofuran-2-carboxylic acid (Aldrich Chemical Company) (27 g, 167.7 mmol) was dissolved in ethyl acetate (300 mL) and hydrogenated in the presence of 10percent Pd/C (20 g) at 65-70 psi for 2 days. After filtration of the solution and evaporation of the solvent, a mixture of solvent (ethyl acetate-hexane, 1:6) was added to the residue. The title compound was obtained as a crystalline solid by filtration (20.23 g, 74percent). m.p: 116-117° C.; 1H NMR (300 MHz, CDCl3) δ: 11.05 (brs, 1H), 7.17 (m, 2H), 6.91 (m, 2H), 5.24 (dd, 1H), 3.63 (dd, 1H), 3.42 (dd, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With 2,2,6,6-tetramethyl-piperidine-N-oxyl; sodium hypochlorite; sodium hydrogencarbonate; potassium bromide In tetrahydrofuran; water for 3 h; | To a stirred solution of 6 (119 mg, 0.792 mmol) in tetrahydrofuran (THF) and saturated NaHCO3 solution (1:1) (12 mL) was added TEMPO (2,2,6,6,-tetramethylpiperidine-1-oxyl) (24.0 mg, 0.154 mmol), ΚBr (24.0 mg, 0.202 mmol), and NaOCl aq (2.38 mL). After stirring for 3h, the reaction mixture was diluted by diethyl ether (20 mL) and acidified with 1N HCl to pH 2. The mixture was extracted with EtOAc (3 × 20 mL) and the combined extracts were dried over anhydrous Na2SO4. After evaporation, the product was dried in vacuo to afford the desired 2,3-dihydrobenzofuran-2-carboxylic acid (7) (100 mg, 77percent) as a yellow solid. m.p. 116 – 118 ; 1HNMR (CDCl3, 300 MHz) δ 7.15 (m, 2H), 6.89 (d, 1H, J = 7.7 Hz),6.88 (t, 1H, J = 7.7 Hz), 5.19 (dd,1H, J = 10.5, 7.0 Hz), 3.55 (dd, 1H, J = 15.8, 10.5 Hz), 3.37 (dd, 1H, J = 15.8, 7.0 Hz); FTIR (neat) 3391, 3049, 1047cm-1 |
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