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CAS No. : | 376581-24-7 | MDL No. : | MFCD03093100 |
Formula : | C9H8BNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JLOLSBLXNMVKGY-UHFFFAOYSA-N |
M.W : | 172.98 | Pubchem ID : | 4192671 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 51.57 |
TPSA : | 53.35 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.58 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.09 |
Log Po/w (WLOGP) : | -0.09 |
Log Po/w (MLOGP) : | 0.04 |
Log Po/w (SILICOS-IT) : | -0.17 |
Consensus Log Po/w : | 0.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.1 |
Solubility : | 1.37 mg/ml ; 0.0079 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.8 |
Solubility : | 2.72 mg/ml ; 0.0158 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.448 mg/ml ; 0.00259 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
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 palladium diacetate; triphenylphosphine; sodium hydroxide In methanol; water at 100℃; for 0.0166667h; Flow reactor; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In ethanol; lithium hydroxide monohydrate; toluene at 120℃; for 8h; | 1 Example 1 Mix 5 mmol of 9,10-dibromophenanthrene, 20 mmol of quinoline-6-boronic acid, 20 mmol of potassium carbonate, and 0.5 mmol of tetrakis(triphenylphosphine) palladium, pump and ventilate three times in the reaction flask, and then add 75 mL of The volume ratio of toluene, ethanol and water in the mixed solvent is 8:1:1. The reaction was carried out at 120 °C for 8 h, after the reaction was completed, extracted with dichloromethane and water, and after concentration, it was separated and purified by silica gel column chromatography to obtain the final product Pn-6-Ql with a yield of 90%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85 % | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In tetrahydrofuran; water Reflux; Inert atmosphere; | Synthesis of 3q-BPhen General procedure: 2,9-dichloro-4,7-diphenylphenanthroline (7.1 g, 17.8 mmol), 3-quinoline bronic acid (10.0 g, 39.2 mmol), THF 110 mL, and sodium carbonate (4.7 g, 44.5 mmol) in 55 mL H2O were added to a round bottom flask. Then, nitrogen bubbled through the mixture for 15 min. Then, Pd(PPh3)4 (0.1 g, 8.9 mmol) was added and the resultant mixture was stirred 18 hours at reflux temperature under N2 flow. The precipitate was filtered, and recrylstallization from o-dichlorobenzene, and further purified by train sublimation to afford 3q-BPhen (8.03 g, 77%) as a white solid: |
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