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CAS No. : | 1310383-42-6 | MDL No. : | MFCD12028648 |
Formula : | C8H9BN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FVSYCXICBAFOGW-UHFFFAOYSA-N |
M.W : | 175.98 | Pubchem ID : | 44119483 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 50.89 |
TPSA : | 69.14 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) : | -6.79 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | -0.45 |
Log Po/w (MLOGP) : | -0.28 |
Log Po/w (SILICOS-IT) : | -0.15 |
Consensus Log Po/w : | -0.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.89 |
Solubility : | 2.25 mg/ml ; 0.0128 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.85 |
Solubility : | 2.46 mg/ml ; 0.014 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.19 |
Solubility : | 1.15 mg/ml ; 0.00652 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330-P501 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
98% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium hydrogencarbonate; In 1,4-dioxane; water; at 105℃;Inert atmosphere; | EXAMPLE 136: 4-amino-6-fluoro-8-(5-methyl-lH-indazol-6-yl)cinnoline-3- carboxamide [0542] 4-Amino-8-bromo-6-fluorocinnoline-3-carboxamide (500 mg, 1.76 mmol, 1 eq), NaHCOs (591 mg), 5 -methyl- lH-indazol-6-yl)boronic acid (326 mg), Pd(dppf)Cl2 (128 mg), H20 (2 mL) and dioxane (10 mL) were stirred at 105C overnight under N2. The reaction mixture was cooled to room temperature, concentrated, and purified on silica column chromatography eluting with DCM/MeOH (40: 1 to 5: 1 gradient) to give the title compound (580 mg, 98%). 1H NMR (400 MHz, DMSO-d6) delta ppm 13.01 (IH, s), 9.16 (IH, br s), 8.42 (IH, s), 8.32 (IH, d, J=2.4 Hz), 8.22 (IH, br s), 8.05 (IH, s), 8.72 (IH, d, J=2.8 Hz), 7.64 (2H, s), 7.41 (IH, s), 2.01 (3H, s); LC-MS (20-95% ACN in H20 gradient with 0.02 % NH4OAC, tR 2.579 minutes); ESI+APCI m z [M+H]+ 337. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: As shown in the above reaction equation, 6-bromocarbazole (0.2 g, 1.02 mmol) was added to a dry 25 mL round bottom flask, and 4 mL of anhydrous tetrahydrofuran was added under argon atmosphere.Slowly add tert-butyl lithium (1.3 M pentane solution, 2.6 mL) at -78 C.After half an hour of reaction, tributyl borate (0.83 mL, 3.06 mmol) was added.The reaction was allowed to proceed overnight at room temperature. After completion of the reaction, the reaction was quenched with a saturated aqueous solution of ammonium chloride, and 20 mL of a 6M sodium hydroxide solution was added thereto, extracted with dichloromethane, and extracted three times to discard the organic phase. The aqueous phase was adjusted to pH 2 with 2M hydrochloric acid and extracted with ethyl acetate.After concentration, 86 mg of pure product was obtained in a yield of 52%. |
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