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CAS No. : | 499769-88-9 | MDL No. : | MFCD03095151 |
Formula : | C8H9BO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MCWPMXPNJVZOTP-UHFFFAOYSA-N |
M.W : | 179.97 | Pubchem ID : | 4683195 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.14 |
TPSA : | 58.92 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) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.54 |
Log Po/w (WLOGP) : | -0.86 |
Log Po/w (MLOGP) : | -0.64 |
Log Po/w (SILICOS-IT) : | -0.48 |
Consensus Log Po/w : | -0.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.57 |
Solubility : | 4.83 mg/ml ; 0.0268 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.35 |
Solubility : | 8.06 mg/ml ; 0.0448 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.32 |
Solubility : | 8.63 mg/ml ; 0.048 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.73 |
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 |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 90℃; for 16h; | A solution of 5-bromo-l,3-dimethyl-7-pyrrolidin-l-yl-pyrazolo[4,3-b]pyridine (40 mg, 0.14 mmol), 2-ethoxy-3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)pyridine (41 mg, 0.16 mmol), CS2CO3 (88 mg, 0.27) and Pd(dppf)CI2 (99 mg, 0.14 mmol) in dioxane (5 mL) and water (1 mL) was stirred at 90C for 16 hours. The reaction was concentrated .The residue was diluted with ethyl acetate (5 mL) and water (3 mL), filtered and extracted with ethyl acetate (5 mL x 3). The combined organic layers were washed with brine (5 mL x 2), dried over Na2SO4, filtered and concentrated. The residue was purified by silica gel column chromatography (petroleur ethyl acetate = 10:1~1:1) followed by further purification by preparative HPLC to afford the title compound. 1H-NMR (400 MHz, Chloroform-d): delta 8.28 (d, J = 7.2 Hz, 1H), 8.17 (d, J = 5.2 Hz, 1H), 7.45 (s, 1H), 7.03 (dd, J = 7.2, 5.2 Hz, 1H), 4.46 (q, J = 7.2Hz, 2H), 4.13 (s, 3H), 3.37-3.35 (m, 4H), 2.64 (s, 3H), 2.05- 2.02 (m, 4H), 1.42 (t, 7 = 7.2 Hz, 3H). LC-MS: tR = 1.9 min (Method K), m/z = 338.1 [M+H]+. |
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