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CAS No. : | 929094-25-7 | MDL No. : | MFCD09951916 |
Formula : | C7H13BN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZNPDFJXJVSSPFF-UHFFFAOYSA-N |
M.W : | 168.00 | Pubchem ID : | 45158883 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.74 |
TPSA : | 58.28 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) : | 0.4 |
Log Po/w (WLOGP) : | -0.78 |
Log Po/w (MLOGP) : | -0.65 |
Log Po/w (SILICOS-IT) : | -1.46 |
Consensus Log Po/w : | -0.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.24 |
Solubility : | 9.58 mg/ml ; 0.057 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.19 |
Solubility : | 10.8 mg/ml ; 0.0645 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.52 |
Solubility : | 50.5 mg/ml ; 0.301 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.22 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 |
---|---|---|
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In water; acetonitrile; at 130.0℃; for 0.25h; | General procedure: 7-iodo-2-(pyridin-4-yl)-5-tosyl-5H-pyrrolo[3,2-b]pyrazine (40, 0.08 g, 0.17 mmol), 3-Pyridylboronic acid (0.03 g, 0.24 mmol), 0.01 g of trans-dichlorobis(triphenylphosphine)palladium(II)(0.01 g,0.014 mmol), acetonitrile (0.6 mL) and 1M potassium acetate (0.6 mL) wereplaced in a 10 mL CEM microwave vial. The vial was capped and irradiated in a CEMmicrowave reactor for 15 minutes at 130 C. Water (2 mL) andethyl acetate (4 mL) were added and the layers were partitioned. The aqueouslayer was extracted with ethyl acetate (2 x 2 mL). The combined organic extractswere washed with saturated sodium chloride (5 mL), dried over MgSO4and concentrated under reduced pressure. The residue was dissolvedin a mixture of tetrahydrofuran (2 mL), methanol (0.5 mL) and 1N NaOH (0.5 mL)and stirred for 2 hours at room temperature. The reaction was concentrated under reduced pressure and the residue was purified by reverse phase HPLC toafford 7-(pyridin-3-yl)-2-(pyridin-4-yl)-5H-pyrrolo[3,2-b]pyrazine(22, 7.3 mg, 16%) as a whitesolid: 1H NMR (400 MHz, DMSO-d6) delta 12.61 (s, 1H), 9.51 (d, J= 1.7 Hz, 1H), 9.10 (s, 1H), 8.75 (d, J = 6.1 Hz, 2H), 8.69 - 8.65 (m,2H), 8.47 (dd, J = 4.7, 1.5 Hz, 1H), 8.22 (d, J = 6.1 Hz, 2H),7.50 (dd, J = 7.9, 4.7 Hz, 1H); ESMS m/z274.1 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With sodium periodate; ammonium acetate; In water; acetone; at 23.0℃; for 12.0h; | General procedure: Method 5 :General conditions for the conversion of boronate esters to boronic acids: the boronate ester (1.0 eq), sodium periodate (5.0 eq) and ammonium acetate (5.0 eq) were dissolved in acetone/water 2:1 (0.05 M boronate ester) and stirred for 12 h at 23 C. until TLC or LCMS indicated conversion to the boronic acid was complete. One option for isolation is to precipitate the product by dilution of the mixture with iN aqueous HC1 and collection by filtration of the solid boronic acid. Alternately, the mixture was split between water and ethyl acetate, and the organic layer was washed with brine, dried over sodium sulfate, and concentrated in vacuo. The residue was purified either by recrystallization and trituration (heptane, acetonitrile, or other solvents) or by flash silica gel chromatography (0.5%-10% methanol/ dichloromethane) to afford pure boronic acid.; 10646] The resulting pinacol ester (2-(3-fluoro-4-(4,4,5,5- tetramethyl- 1 ,3,2-dioxaborolan-2-yl)phenyl)-5-phenylthiaz- ole) was then converted to thiazole 3 using Method 5 and was isolated afier precipitation from the reaction mixture. |
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