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CAS No. : | 610768-32-6 | MDL No. : | MFCD08669608 |
Formula : | C12H18BNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JEECGGXGHJUYMN-UHFFFAOYSA-N |
M.W : | 219.09 | Pubchem ID : | 16414272 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.58 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 65.68 |
TPSA : | 31.35 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.24 |
Log Po/w (WLOGP) : | 1.69 |
Log Po/w (MLOGP) : | 0.86 |
Log Po/w (SILICOS-IT) : | 1.79 |
Consensus Log Po/w : | 1.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.82 |
Solubility : | 0.331 mg/ml ; 0.00151 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.53 |
Solubility : | 0.641 mg/ml ; 0.00292 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.02 |
Solubility : | 0.021 mg/ml ; 0.0000959 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.83 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | 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 |
---|---|---|
With potassium phosphate; chloro(crotyl)(2-dicyclohexylphosphino-2’,4’,6’-triisopropybiphenyl)palladium(II); XPhos In tetrahydrofuran; water at 65℃; for 3h; Inert atmosphere; | 27G 27 A Ethyl 2-(5-chloropyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate General procedure: A reaction vessel was charged with intermediate 2A (502 mg, 1.86 mmol), (5- chloropyridin-3-yl)boronic acid (583 mg, 3.70 mmol), K3PO4 (621 mg, 2.92 mmol), XPhos (63 mg, 0.133 mmol) and XPhos Pd(crotyl)Cl (Pd-170; 122 mg, 0.180 mmol), then sparged with N2 for 5 minutes. THF (9 mL) and water (3 mL) were added, the reaction mixture sparged with N2 for 5 minutes, then heated at 65 °C for 3 h. The reaction was cooled to rt, diluted with CH2CI2 (50 mL), and washed with brine (50 mL). The aqueous layer was extracted with CH2CI2 (2 50 mL), and the combined organic layers dried (Na2SO4) and the solvent removed under reduced pressure. Purification by column chromatography (0-3.5% MeOH in CH2CI2) afforded a yellow solid (409 mg, 70%). LCMS (method A) m/z 303.2 [M+H]+ (ES+) at 1.06 min. 1H NMR (500 MHz, DMSO-d6) 9.35 (dd, J = 7.0, 1.8 Hz, 1H), 8.90 (dd, J = 4.2, 1.8 Hz, 1H), 8.86 (d, J = 1.8 Hz, 1H), 8.76 (d, J = 2.4 Hz, 1H), 8.32 (t, J = 2.1Hz, 1H), 7.38 (dd, J = 7.0, 4.2 Hz, 1H), 4.25 (q, J = 7.1Hz, 2H), 1.22 (t, J = 7.1Hz, 3H). |
A1694759[ N/A ]
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