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CAS No. : | 95464-05-4 | MDL No. : | MFCD00792899 |
Formula : | C35H30Cl4FeP2Pd | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 816.64 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 43 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.09 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 188.31 |
TPSA : | 27.18 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.46 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 11.02 |
Log Po/w (WLOGP) : | 10.62 |
Log Po/w (MLOGP) : | 8.44 |
Log Po/w (SILICOS-IT) : | 5.28 |
Consensus Log Po/w : | 7.07 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -11.99 |
Solubility : | 0.0000000008 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (Ali) : | -11.56 |
Solubility : | 0.0000000023 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -12.36 |
Solubility : | 0.0000000004 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 6.93 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
100% | In tetrahydrofuran; for 1.08333h; | To a solution of 4-fluorobenzyl zinc chloride (0.5M solution in THF, 27.ImL, 13.55mmol) was added PdCl2(dppf)CH2Cl2 (221mg, 0.27mmoL) and the solution was stirred for 5 minutes. To the solution was added <strong>[77317-55-6]5-iodoanthranilic acid methyl ester</strong> (1.5g, 5.4mmol) and the solution was heated to 70 0C for 1 hour. Allowed to cool, quenched with saturated NH4CI, followed by saturated aqueous Na2EDTA, the solution was extracted with CH2CI2, dried (MgSO4), filtered, and concentrated to yield compound 102 A (1.4g, 100%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27.4 g | A solution of <strong>[762262-09-9](2-methoxypyridin-4-yl)boronic acid</strong> (25.11 g, 164.15 mmol, 1.2 eq), -bromo-2,3-dihydro-1H-inden-4-amine ( g, 136.80 mmol, 1 eq, HC1 salt) and K2C03 (6o.o g, 437.74 mmol, 3.2 eq) in dioxane (500 mL) and H20 (ioo mL) was degassed with nitrogen for 15 minutes before Pd(dppf)C12.CH2C12 (6 g, 7.35 mmol, 0.053 eq) was added. The reaction mixture was heated to 80 °C for 12 hours under N2. The mixturewas poured into water (soo mL) and extracted with EtOAc (2 x 500 mL). Thecombined organic phases were washed with brine (2 x 700 mL), dried over anhydrous Na2SO4, filtered and concentrated in vacuo. The residue was purified by flash silica gel column chromatography (Si02, EtOAc: PE = 0:1 to 1:10) to give the title compound (27.4 g, 79 percent yield, 95 percent purity on LCMS) as a white solid.1H NMR (CDC13): 6 8.22 (d, 1 H), 7.03-7.00 (m, 1 H), 6.99 (d, 1 H), 6.87 (s, 1 H), 6.77 (d,1 H), 3.99 (s, 3 H), 3.77 (br 5, 2 H), 2.97 (t, 2 H), 2.77 (t, 2 H) and 2.21-2.13 (m, 2 H). LCMS: m/z 241.2 (M+H) (ESI. |