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CAS No. : | 4687-25-6 | MDL No. : | MFCD03412541 |
Formula : | C9H6O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XUMWJQJGCFTJOE-UHFFFAOYSA-N |
M.W : | 146.14 | Pubchem ID : | 12394139 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.6 |
TPSA : | 30.21 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) : | 1.61 |
Log Po/w (XLOGP3) : | 1.79 |
Log Po/w (WLOGP) : | 2.25 |
Log Po/w (MLOGP) : | 0.88 |
Log Po/w (SILICOS-IT) : | 2.56 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.41 |
Solubility : | 0.564 mg/ml ; 0.00386 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.32 mg/ml ; 0.00906 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.21 |
Solubility : | 0.0895 mg/ml ; 0.000612 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.2 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
74% | With selenium(IV) oxide In 1,4-dioxane for 24 h; Reflux | 3 -methyl benzofuran (200 mg, 0.19 ml, 1.5 mmol) and Se02 (200 mg, 1.8 mmol, 1.2 eq.) weresuspended in 1,4-dioxane (3 ml) and heated to reflux for 24 hours. The reaction mixture was allowed to cool, then diluted with EtOAc/hexane (2:1 v/v, 10 ml) and filtered through a short plug of silica to remove selenium residues. The silica plug was washed with EtOAc (2 x 3 ml) and the combined organic filtrate was evaporated to dryness and purified by silica gel column chromatography (hexane/EtOAc 96:4) to afford a yellow oil (162 mg, 1.1 mmol, 74 percent yield) . XH NMR (300 MHz, CDC13) δ 10.18 (s, 1H) , 8.26 (s, 1H) , 8.19 (m, 1H) , 7.54 (m, 1H) , 7.41 (m, 2H) ; ESI m/z = 147.0 (MH)+, calc . for C9H702 = 147.04. |
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