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CAS No. : | 643094-11-5 | MDL No. : | MFCD03425946 |
Formula : | C9H11BO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PBNUXNCUNUMZFL-UHFFFAOYSA-N |
M.W : | 193.99 | Pubchem ID : | 22171361 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 52.13 |
TPSA : | 66.76 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.04 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.62 |
Log Po/w (WLOGP) : | -0.92 |
Log Po/w (MLOGP) : | 0.25 |
Log Po/w (SILICOS-IT) : | -0.52 |
Consensus Log Po/w : | -0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.49 |
Solubility : | 6.33 mg/ml ; 0.0326 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.6 |
Solubility : | 4.91 mg/ml ; 0.0253 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.77 |
Solubility : | 3.27 mg/ml ; 0.0169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
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 |
---|---|---|
(2) 3-(2-Methoxy-2-oxoethyl)phenylboronic Acid MS (m/z): 194 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | To a suspension of INTERMEDIATE B (100 mg, 0.212 mmol), (3-(2-methoxy-2- oxoethyl)phenyl)boronic acid (62 mg, 0.317 mmol) and Pd(PPh3)4 (24 mg, 0.021 mmol) in 2 mL of dioxane and is added aqueous NaHC03 (0.71 mL of 1.2 M solution, 0.847 mmol) under nitrogen atmosphere. The reaction mixture is heated at 95C for 18 hours, cooled to room temperature, and filtered on celite. The filter cake is washed with methanol and the filtrate is evaporated. The residue is dissolved in methanol (2 mL) and MeONa (12 muEpsilon of 25% (w/w) solution, 0.053 mmol) is added. The reaction mixture is stirred at room temperature 18 hours and filtered over an SPE column (isolute SCX-2, lg). The column is washed with methanol and the filtrate is evaporated to dryness. The residue is purified by reverse phase HPLC to afford the title compound (31 mg, 33%). XH NMR (400 MHz, DMSO) delta 7.67 (s, 1H), 7.52 (m, 3H), 7.40 (m, 3H), 7.24 (d, J = 7.6 Hz, 1H), 4.74 (d, J = 5.5 Hz, 1H), 4.50 (broad s, 4H), 4.08 (dd, J = 5.5, 3.0 Hz, 1H), 3.74 (s, 2H), 3.64 (m, 2H), 3.60 (s, 3H), 3.54 (m, 1H), 3.44 (m, 2H). LC-MS: m/z = 389.2 (M+H+) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 150℃; for 0.5h;Microwave irradiation; | 4-Bromo-3-methylbenzene-l -sulfonamide (322mg, 1.29mmol), [3-(2-methoxy-2-oxo- ethyl)phenyl]boronic acid (250mg, 1.29mmol), K2C03 (356 mg, 2.56mmol) and Pd(PPh3)4 (149mg, 0.13mmol) were suspended in dioxane / water (4mL, 1:1) and heated in a microwave reactor at 150C for 30min. The mixture was filtered through Celite and concentrated in vacuo to give the title compound (198mg, 50%) as a white solid. LCMS: ES+ 306.0 [MH]+. |
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