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CAS No. : | 113270-73-8 | MDL No. : | MFCD06657714 |
Formula : | C12H8BrN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DZMIYOZJDXXAIV-UHFFFAOYSA-N |
M.W : | 274.12 | Pubchem ID : | 13227302 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 67.02 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 2.37 |
Log Po/w (WLOGP) : | 3.39 |
Log Po/w (MLOGP) : | 2.33 |
Log Po/w (SILICOS-IT) : | 3.69 |
Consensus Log Po/w : | 2.73 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.66 |
Solubility : | 0.0599 mg/ml ; 0.000219 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.88 |
Solubility : | 0.358 mg/ml ; 0.00131 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.91 |
Solubility : | 0.00034 mg/ml ; 0.00000124 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H315 | 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 |
---|---|---|
95% | With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In diethyl ether; water; for 2.5h;Heating / reflux; | 2-(4-Bromo-phenyl)-3H-imidazo[4,5-c]pyridine (Preparation 12A) (0.25 g, 0.912 mmol), 4-methoxyphenylborrhonic acid (0.20 g, 1.32 mmol), tetrakis(triphenylphosphine)palladium (0) and potassium carbonate (0.126 g, 2.32 mmol) in ethanol/water (13 mL/1.5 mL) were refluxed for 2.5h. The mixture was diluted with ethanol (20 mL) and water (20 mL), filtered (Celite) and concentrated. The residue was triturated with saturated aq. NaHCO3 (20 mL), water and ether (50 mL) to give 0.26 g (95%) of 2-(4'- methoxy-biphenyl-4-yl)-3H-imidazo[4,5-c]pyridine as a light pink-tan tietated solid which had: mp > 2600C; NMR (DMSO-d6) delta 8.90 (s, 1 H), 8.26 (d, J = 5.4 Hz, ,1 H), 8.22 (d, J = 8.7 Hz, 2H), 7.81 (d, J = 8.7 Hz, 2H), 7.70 (d, J = 9.1 Hz, 2H), 7.55 (d, J = 5.4 Hz, 1 H), 7.02 (J = 8.7 Hz, 2H), 3.77 (S, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | With palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; trichlorophosphate; at 140℃; for 48.0h;Inert atmosphere; | Subsequently, to the mixture of 2-(4-bromophenyl)-3/-/-imidazo[4,5-c]pyridine (0.500 g, 1.0 eq.), palladium(ll) acetate (5 mol%) and xantphos (10 mol%) in dimethylformamide (5 ml_, 10 V) was added phosphoryl chloride (0.342 ml_, 2.0 eq.) at room temperature under inert atmosphere. The reaction mixture was heated to 140C and stirred for 48h. Then it was cooled to room temperature and was poured into saturated solution of sodium bicarbonate. The product was extracted with diethyl ether (4 x 20 ml_). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The crude product was purified by column chromatography to obtain 4-(3/-/-imidazo[4,5- c]pyridin-2-yl)benzonitrile 3k as solid (180 mg, 45%). 1H NMR (400 MHz, DMSO-d6) d ppm: 13.69 (brs, 1H), 9.02 (s, 1 H), 8.40 (dd, ^=6.8Hz, J2=2Hz, 2H), 8.34 (d, J=5.6Hz, 1H), 8.07 (dd, ^=6.8Hz, J2=2Hz, 2H), 7.67 (d, J=5.6 Hz, 1 H). ES + MS m/z: 221.19 (M+1). |
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