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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 53860-74-5 | MDL No. : | MFCD01659783 |
Formula : | C10H8O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GOFAYQFZGHXFTL-UHFFFAOYSA-N |
M.W : | 176.17 | Pubchem ID : | 40908 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.09 |
TPSA : | 39.44 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) : | -5.89 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 2.09 |
Log Po/w (WLOGP) : | 2.25 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 2.51 |
Consensus Log Po/w : | 1.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.63 |
Solubility : | 0.414 mg/ml ; 0.00235 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.55 |
Solubility : | 0.499 mg/ml ; 0.00283 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.36 |
Solubility : | 0.0769 mg/ml ; 0.000437 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.24 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P280-P305+P351+P338-P304+P340-P405-P501 | UN#: | 2811 |
Hazard Statements: | H301 | Packing Group: | Ⅲ |
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 |
---|---|---|
76% | To a stirred slurry LiAIH4 (0.1 14 g, 3 mmol) in anhydrous Et2O (5 ml) was added drop wise the solution of ethyl-<strong>[50551-57-0]6-methoxybenzofuran-2-carboxylate</strong> (0.380 g, 1 .73 mmol) and stirring was continued for 0.5 h at room temperature. The reaction mixture was quenched with EtOAc:H2O:MeOH mixture (7:3:1 ), diluted to 20 ml with EtOAc and filtered through Celite. The filtrate was evaporated and the residue was dried in vacuo to give the creamy paste (0.324 g) which was used as such for next step. This (0.310 g) was dissolved in anhydrous dioxane (10 ml) and MnO2 (1 g, excess) was added to it. The suspension was stirred at reflux for 3 h, cooled to room temperature and filtered through Celite pad. The filtrate was evaporated to dryness and the residue was purified by FCC (SiO2, hexane: EtOAc; 70:30), to give the title compound (0.182 g; 76%), as light pink crystalline solid. 1H-NMR (CDCI3) 3.87 (s, 3H); 6.96 (dd, 1 H, J = 2.22, 8.73 Hz); 7.03 (d, 1 H, J = 1.83 Hz); 7.48 (s, 1 H); 7.59 (d, 1 H, J = 8.7 Hz); 9.74 (s, 1 H |