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CAS No. : | 685514-61-8 | MDL No. : | MFCD06801700 |
Formula : | C8H9BO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JDOYUFYZFXCQJP-UHFFFAOYSA-N |
M.W : | 163.97 | Pubchem ID : | 16427144 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 45.61 |
TPSA : | 49.69 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) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.83 |
Log Po/w (WLOGP) : | -0.7 |
Log Po/w (MLOGP) : | -0.06 |
Log Po/w (SILICOS-IT) : | -0.14 |
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) : | -1.68 |
Solubility : | 3.4 mg/ml ; 0.0207 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.46 |
Solubility : | 5.74 mg/ml ; 0.035 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.57 |
Solubility : | 4.41 mg/ml ; 0.0269 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.12 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 90℃;Sealed tube; | Example 2616-(2,3-dihydro-1-benzofuran-7-yl)-4-N-methylpyrimidine-2,4-diamine.A mixture of <strong>[1005-37-4]6-chloro-4-N-methylpyrimidine-2,4-diamine</strong> (24 mg, 0.15 mmol), (2,3-dihydro-1-benzofuran-7-yl)boronic acid (30 mg, 0.18 mmol), potassium carbonate(41 mg, 0.30 mmol) and tetrakis(triphenylphosphine)palladium (0) (9 mg, 0.008mmol) in 1 ,4-dioxane (3 mL) and water (1 mL) was heated in a sealed tube at90C overnight. The reaction mixture was concentrated and purified bypreparative HPLC. LCMS [M+H] 243. | |
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 90℃;Sealed tube; | Example 261 6-(2,3-dihydro-1-benzofuran-7-yl)-4-N-methylpyrimidine-2,4-diamine. A mixture of <strong>[1005-37-4]6-chloro-4-N-methylpyrimidine-2,4-diamine</strong> (24 mg, 0.15 mmol), (2,3- dihydro-1-benzofuran-7-yl)boronic acid (30 mg, 0.18 mmol), potassium carbonate (41 mg, 0.30 mmol) and tetrakis(triphenylphosphine)palladium (0) (9 mg, 0.008 mmol) in 1 ,4-dioxane (3 ml_) and water (1 ml_) was heated in a sealed tube at 90C overnight. The reaction mixture was concentrated and purified by preparative HPLC. LCMS [M+H]+ 243. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 95.0℃; for 2.0h;Sealed tube; | Example 2901 -(3-[2-am ino-6-(2, 3-dihydro- 1 -benzofuran-7-yl)pyrim idin-4-yl]amino}propyl)pyrrolidin-2-one.A mixture of 1 -{3-[(2-amino-6-chloropyrimidin-4-yl)amino]propyl}pyrrolidin-2-one(27 mg, 0.10 mmol), <strong>[685514-61-8](2,3-dihydro-1-benzofuran-7-yl)boronic acid</strong> (18 mg, 0.11mmol), potassium carbonate (28 mg, 0.20 mmol) and palladiumtetrakis(triphenylphosphine)palladium (0) (6 mg, 0.005 mmol) in 1,4-dioxane (4mL) and water (1 mL) was heated in a sealed tube at 95C for 2 h. The reactionmixture was concentrated and purified by preparative H PLC. LCMS [M+H] 354. | |
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 95.0℃; for 2.0h;Sealed tube; | Example 290 1-(3-[2-amino-6-(2,3-dihydro-1-benzofuran-7-yl)pyrimidin-4- yl]amino}propyl)pyrrolidin-2-one. A mixture of 1-{3-[(2-amino-6-chloropyrimidin-4-yl)amino]propyl}pyrrolidin-2-one (27 mg, 0.10 mmol), <strong>[685514-61-8](2,3-dihydro-1-benzofuran-7-yl)boronic acid</strong> (18 mg, 0.1 1 mmol), potassium carbonate (28 mg, 0.20 mmol) and palladium tetrakis(triphenylphosphine)palladium (0) (6 mg, 0.005 mmol) in 1 ,4-dioxane (4 mL) and water (1 mL) was heated in a sealed tube at 95C for 2 h. The reaction mixture was concentrated and purified by preparative HPLC. LCMS [M+H]+ 354. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97 mg | With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,4-dioxane; water; at 150.0℃; for 0.25h;Microwave irradiation; | To a mixed solution of the compound 1 (100 mg), the compound 2 (109 mg), and dichlorobis(triphenylphosphine)palladium (12 mg) in dioxane (3.3 mL) was added an aqueous solution of 2 mol/L sodium carbonate (0.7 mL), the reactionmixture was stirred for 15 minutes at 150 C in a microwave reactor (Initiator, Biotage). The reaction mixture was cooledto room temperature, diluted with ethyl acetate, and then washed with water and brine, dried over anhydrous sodiumsulfate, and filtered. The solvent was evaporated under reduced pressure, and the resulting residue was purified bysilica gel column chromatography (eluent: hexane-ethyl acetate; gradient: 85:15-50:50) to give the compound 3 (97 mg)as a yellow solid. MS (APCI) 384 [M+H]+ |
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