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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 328956-60-1 | MDL No. : | MFCD11856017 |
Formula : | C7H6BFO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LAQDUOXSWHKHBB-UHFFFAOYSA-N |
M.W : | 167.93 | Pubchem ID : | 22279193 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.61 |
TPSA : | 57.53 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) : | -7.05 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.39 |
Log Po/w (WLOGP) : | -0.26 |
Log Po/w (MLOGP) : | 0.08 |
Log Po/w (SILICOS-IT) : | -0.16 |
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) : | -1.36 |
Solubility : | 7.25 mg/ml ; 0.0432 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.16 |
Solubility : | 11.5 mg/ml ; 0.0685 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.51 |
Solubility : | 5.2 mg/ml ; 0.031 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
90% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100.0℃; for 3.0h; | A suspension of 6-chloropyrido[3,2-d]pyrimidin-4-amine (1) (3.61 g, 20 mmol), <strong>[328956-60-1]3-fluoro-5-formylphenylboronic acid</strong> (CAS 328956-60-1) (4.03 g, 24 mmol, 1.2 eq), Pd(PPh3)4(1.16 g, 1.0 mmol, 0.05 eq), and K2CO3(5.53 g, 40 mmol, 2.0 eq) in a mixture of dioxane (100 mL) and H2O (10 mL) was heated at 100 C. for 3 h. After it was cooled to r.t., the reaction was extracted with EtOAc (100 mL) and water (60 mL). The organic layer were washed with water and concentrated. The yellow solid was recrystallized in MeCN to give the titled product (4.8 g, yield: 90%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28.6% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 90.0℃; for 2.0h; | To a RBF was added 2-bromo-1-fluoro-4-methoxybenzene (1.850 mL, 9.02 mmol, Oakwood), <strong>[328956-60-1]3-fluoro-5-formylphenylboronic acid</strong> (1667 mg, 9.93 mmol, Combi-blocks), tetrakis(triphenylphosphine)palladium (521 mg, 0.451 mmol) and potassium carbonate (3741 mg, 27.1 mmol). A condenser and septum was attached and 1,4-dioxane (24.100 mL) and water (6.03 mL) were added. The mixture was heated at 90 C. for 2 h, at which time the reaction mixture was diluted with water (50 mL) and extracted with EtOAc (2*50 mL). The organic extract was washed with brine (20 mL) and dried over MgSO4. The solution was filtered and concentrated. The residue was absorbed onto a plug of silica gel and purified by chromatography through a 50 g silica column, eluting with a gradient of 0% to 30% EtOAc in Heptane, to provide 2',5-difluoro-5'-methoxy-[1,1'-biphenyl]-3-carbaldehyde (640 mg, 2.58 mmol, 28.6% yield) as white solid. 1H NMR (400 MHz, DMSO-d6) delta 10.01-10.14 (m, 1H), 8.01 (q, J=1.56 Hz, 1H), 7.82 (tdd, J=1.41, 2.59, 9.76 Hz, 1H), 7.67-7.78 (m, 1H), 7.32 (dd, J=9.65, 10.42 Hz, 1H), 7.18 (dd, J=3.23, 6.46 Hz, 1H), 7.05 (td, J=3.57, 9.00 Hz, 1H) 3.83 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
440 mg | With tris-(dibenzylideneacetone)dipalladium(0); potassium phosphate monohydrate; tri tert-butylphosphoniumtetrafluoroborate; In tetrahydrofuran; water; at 20.0℃; for 1.0h;Inert atmosphere; | to a THF solution (10 mL) of [1-(3-bromo-6-chloro-quinolin-4-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester (from step 13-1) (757 mg, 1.72 mmol) was added <strong>[328956-60-1]3-fluoro-5-formylphenylboronic acid</strong> (1.5 eq., 2.58 mmol, 433 mg), tris(dibenzylideneacetone)dipalladium/tri-tert-butyl phosphonium tetrafluoroborate mixture (mole ratio: 1/1.2) (0.05 eq., 0.086 mmol, 86 mg), and K3PO4.H2O (3.0 eq., 5.16 mmol, 1.18 g). N2 was bubbled through the reaction solution for 5 min and 1.0 mL water was added. The resulting mixture stirred at ambient temperature for 1 h and LCMS analysis showed complete converstion to the desired product. The reaction mixture was diluted with ethyl acetate and washed with water and brine. The organic layer was separated, dried with MgSO4 and concentrated. The residue obtained was purified by silica gel chromatography eluting with ethyl acetate/hexane (0?50%) to give 440 mg of the desired product as white solid. MS (M+H)+=484.4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With toluene-4-sulfonic acid; In toluene; at 90.0℃; for 4.0h; | A mixture of <strong>[328956-60-1]3-fluoro-5-formylphenylboronic acid</strong> (1 g, 5.95 mmol) and pinacol 76-09-5 (2.8 g, 23.8 mmol) were dissolved in Toluene (20 mL). Then p- toluensulfonic acid monohydrate (0.057 g, 0.3 mmol) was added and the mixture was heated at 90C for 4h. The mixture was allowed to cool to room temperature. It was concentrated under vacuum to give 2-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3- dioxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane as light yellow oil (crude material). Used as such in the next step. UPLC-MS: 1.48 min, 351.3 [M+H]+, method 3. |
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