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CAS No. : | 1259224-17-3 | MDL No. : | MFCD19441212 |
Formula : | C10H6BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ARXAJGOYRWLLNK-UHFFFAOYSA-N |
M.W : | 236.07 | Pubchem ID : | 57347306 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.83 |
TPSA : | 29.96 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.97 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 2.49 |
Log Po/w (WLOGP) : | 2.81 |
Log Po/w (MLOGP) : | 1.84 |
Log Po/w (SILICOS-IT) : | 3.26 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.38 |
Solubility : | 0.0994 mg/ml ; 0.000421 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.76 |
Solubility : | 0.406 mg/ml ; 0.00172 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.51 |
Solubility : | 0.00733 mg/ml ; 0.000031 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
35% | With tetraaqua[4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]nickel(II) chloride; (Ir[dF(Me)ppy]2(dtbbpy))PF6; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; for 15h; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.2% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water at 90℃; for 2h; Inert atmosphere; | 370 3-[2-Chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridyl)phenyl]phenyl]quinoline-7- carbaldehyde To a solution of 3-bromoquinoline-7-carbaldehyde (25 mg, 0.11 mmol), 6-[2-chloro-3-[2- chloro-3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-methoxy-pyridine-3- carbaldehyde (51 mg, 0.11 mmol) and potassium carbonate (44 mg, 0.32 mmol) in degassed dioxane/water (6: 1) was added Pd(PPh3)4 (12 mg, 0.01 mmol) and the mixture was stirred at 90°for 2 hours under N2(g). Water was added and the mixture was extracted into EtOAc three times. The combined organic layers were dried over anhydrous sodium sulfate, concentrated, and purified on silica gel column using EtOAc in hexanes (0 to 20% gradient) to provide 3- [2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridyl)phenyl]phenyl]quinoline-7- carbaldehyde (36 mg, 66.2 %). MS: m/z found 513.1 [M+H]+. |
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