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CAS No. : | 342002-82-8 | MDL No. : | MFCD02259385 |
Formula : | C10H13BO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NIQHFKWRHJZMQU-UHFFFAOYSA-N |
M.W : | 208.02 | Pubchem ID : | 2734703 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 57.16 |
TPSA : | 66.76 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) : | -6.52 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.48 |
Log Po/w (WLOGP) : | -0.07 |
Log Po/w (MLOGP) : | 0.82 |
Log Po/w (SILICOS-IT) : | -0.33 |
Consensus Log Po/w : | 0.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.09 |
Solubility : | 1.67 mg/ml ; 0.00805 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.49 |
Solubility : | 0.675 mg/ml ; 0.00324 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.81 |
Solubility : | 3.24 mg/ml ; 0.0156 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.91 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | 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 |
---|---|---|
With copper diacetate; triethylamine In dichloromethane at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 65℃; for 72h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78.5% | Stage #1: {4-[(propan-2-yloxy) carbonyl]phenyl}boronic acid With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate In 1,4-dioxane at 20℃; for 0.333333h; Inert atmosphere; Stage #2: C33H45BrO12 With cesium fluoride In 1,4-dioxane at 60℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium phosphate monohydrate; 2-dicyclohexylphosphino-2’,6’-dimethoxybiphenyl; water; palladium diacetate for 4h; Reflux; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water; toluene at 85℃; for 72h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium(0); sodium carbonate / 1,4-dioxane; water; toluene / 72 h / 85 °C / Inert atmosphere 2: sodium hydroxide / water; methanol / 24 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With palladium diacetate; potassium carbonate; 1,4-di(diphenylphosphino)-butane In tetrahydrofuran; water at 65℃; for 6h; Schlenk technique; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate In 1,2-dimethoxyethane; water at 90℃; for 5h; Inert atmosphere; | GeneralProcedure 1 for synthesis of compounds 3b-s General procedure: To a solution of6-bromo-3-[4-(propan-2-yloxy)phenyl]imidazo[1,2-a]pyridine (1 eq.) in 1,2-dimethoxyethane (0.8 mL) were added appropriatecommercial boronic acid or boronic acid pinacol ester (2 eq.),[1,1’-bis(diphenylphosphino)ferrocene]palladium(II) dichloride (0.1 eq.),potassium carbonate (3 eq.) and water (0.2 mL). The resulting reaction mixturewas degassed with nitrogen for 10 min, then heated to 900C for 5 h.Then the reaction mixture was diluted with ethyl acetate and washed with water.The organic phase was dried overNa2SO4, filtered, and concentrated in vacuo. The residue was purified by SiO2 columnchromatography (hexanes / EtOAc or pure EtOAc) to provide the title compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | Stage #1: N-methylphenothiazine sulfoxide; {4-[(propan-2-yloxy) carbonyl]phenyl}boronic acid With boron trifluoride diethyl etherate In 1,2-dichloro-ethane at 50℃; for 15h; Inert atmosphere; Stage #2: sodium tetrafluoroborate With BIS-TRIS In dichloromethane; water Inert atmosphere; |
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