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CAS No. : | 1196155-73-3 | MDL No. : | MFCD13190245 |
Formula : | C9H5BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OOPNOHVOHJARSZ-UHFFFAOYSA-N |
M.W : | 242.50 | Pubchem ID : | 70680391 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.45 |
TPSA : | 12.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.12 cm/s |
Log Po/w (iLOGP) : | 2.32 |
Log Po/w (XLOGP3) : | 3.75 |
Log Po/w (WLOGP) : | 3.65 |
Log Po/w (MLOGP) : | 3.12 |
Log Po/w (SILICOS-IT) : | 3.76 |
Consensus Log Po/w : | 3.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.32 |
Solubility : | 0.0115 mg/ml ; 0.0000476 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.71 |
Solubility : | 0.0469 mg/ml ; 0.000194 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.17 |
Solubility : | 0.00162 mg/ml ; 0.00000668 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-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 |
---|---|---|
69% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water at 100℃; for 0.5h; Inert atmosphere; Sealed tube; Microwave irradiation; | 211.2 Step 2: 4-(7-chloroisoquinolin-l-yl)-5-methylthiophene-2-carbaldehyde Step 2: 4-(7-chloroisoquinolin-l-yl)-5-methylthiophene-2-carbaldehyde. [001031] A 20 mL microwave tube was charged with (5-formyl-2-methyl-3-thienyl)boronic acid (300 mg, 1.76 mmol), l-bromo-7-chloroisoquinoline (332 mg, 1.37 mmol), 1 ,4-dioxane (8.1 mL), water (2.0 mL), and potassium carbonate (632 mg, 4.58 mmol), and the mixture was degassed with nitrogen for 10 minutes. Tetrakis(triphenylphosphine)palladium(0) (310 mg, 0.27 mmol) was then added, the reaction vessel was sealed, and the mixture was heated in the microwave for 30 minutes at 100 °C. The contents of the reaction vessel were poured into saturated sodium bicarbonate. The mixture was extracted three times with ethyl acetate and the combined organic portions were washed with brine, dried over anhydrous magnesium sulfate and filtered, and concentrated in vacuo. The residue was subjected to ISCO chromatography eluting with a hexane / ethyl acetate gradient. Fractions containing the desired product were evaportate to give the title compound as a white solid, 274 mg (69%). NMR (400 MHz, Chloroform-d) δ ppm 9.93 (s, 1 H) 8.63 - 8.68 (m, 1 H) 7.87 - 7.92 (m, 1 H) 7.83 (s, 1 H) 7.82 (s, 1 H) 7.67 - 7.74 (m, 2 H) 2.49 (s, 3 H). LCMS (AA): m/z = 288.0 (M+H). |
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