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CAS No. : | 29051-44-3 | MDL No. : | MFCD03086128 |
Formula : | C12H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DLFLQXUYRFIFOK-UHFFFAOYSA-N |
M.W : | 199.21 | Pubchem ID : | 120118 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.63 |
TPSA : | 50.19 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) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 2.04 |
Log Po/w (WLOGP) : | 2.45 |
Log Po/w (MLOGP) : | 0.5 |
Log Po/w (SILICOS-IT) : | 2.37 |
Consensus Log Po/w : | 1.79 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.82 |
Solubility : | 0.301 mg/ml ; 0.00151 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.72 |
Solubility : | 0.378 mg/ml ; 0.0019 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.92 |
Solubility : | 0.0239 mg/ml ; 0.00012 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
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 |
---|---|---|
67.1% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water for 6 h; Inert atmosphere | General procedure: Under an argon atmosphere, compound (16, 17, 18) (1 equiv.), boronic acid (1.2 equiv.) and Pd[P(C6H5)3]4(1molpercent) were dissolved in a mixed solution of dioxane/H2O (10:1). K2CO3 (2 equiv.) was added and the mixture was heated under reflux for 6h. The reaction mixture was cooled to room temperature and the dioxane was removed by rotary evaporation. H2O was added and the solution was adjusted to pH=1–3 with 2N HCl. The white solid precipitate was collected by filtration and dried to give the desired compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With tetrakis(triphenylphosphine) palladium(0); water; sodium carbonate In 1,4-dioxane at 110℃; for 18 h; | To a stirred solution of compound A (3 g, 16.16 mmol, 1 eq) in a mixture of dioxane and water (150 mL, 4: 1) mixture were added compound B (3 g, 24.2 mmol, 1.5 eq) and sodium carbonate (8.6 g, 80.8 mmol, 5 eq) and the mixture was degassed with argon for 30 minutes. Pd(Ph3P)4 (1.9 g, 1.62 mmol, 0.1 eq) was added to it and the resulting mixture was further degassed with argon for another 10 minutes and stirred at 110 °C for 18 h. The reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was diluted with water (30 mL) and washed with ethyl acetate (20 mL). The aq. part was acidified with saturated aq. citric acid solution to pH 5. The organic components were extracted with 10percent MeOHZ CH2CI2 (100 mL) and the organic layer was concentrated in vacuo to obtain the compound C (2.2 g, 69percent) as white solid which was used in the next step without further purification. (0315) [0305] FontWeight="Bold" FontSize="10" H NMR (400 MHz, DMSO-cfe) δ 13.4(br s, 1 H), 9.14 (d, / = 2 Hz, 1 H), 8.33- 8.31 (m, 1 H), 8.17-8.15 (m, 2 H), 8.10 (d, / = 8 Hz, 1H), 7.55-7.48 (m, 3 H); (0316) [0306] LCMS: m/z = 200.1 [M+H], RT = 3.21 minutes; (Program Rl, Column Y). |
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