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CAS No. : | 374538-03-1 | MDL No. : | MFCD02179452 |
Formula : | C8H9BO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ODAXNYMENLFYMY-UHFFFAOYSA-N |
M.W : | 179.97 | Pubchem ID : | 2773496 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.55 |
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) : | -6.91 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.68 |
Log Po/w (WLOGP) : | -0.85 |
Log Po/w (MLOGP) : | 0.2 |
Log Po/w (SILICOS-IT) : | -0.87 |
Consensus Log Po/w : | -0.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.53 |
Solubility : | 5.34 mg/ml ; 0.0297 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.66 |
Solubility : | 3.95 mg/ml ; 0.0219 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.36 |
Solubility : | 7.8 mg/ml ; 0.0434 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
96.7% | at 40 - 55℃; Autoclave; Industrial scale | In a 20 L autoclave, 7.5 g of anhydrous methanol and 1.66 Kg (10 mol) of o-carboxyphenylboronic acid were added and the reaction was stirredThe kettle is warmed to 40 ° C,Temperaturewise 40 to 55 ° C To the reaction kettle, thionyl chloride (1.31 Kg, 11 mol) was added dropwise,After the drop, the temperature was raised to reflux reaction for 2-3 hours.After confirming that the reaction was complete (TLC: n-heptane: ethyl acetate = 2: 1)The reaction solution was cooled,The solvent was distilled off under reduced pressure, cooled to -10 ° C to 10 ° C, stirred for 1 hour, filtered at 80 ° C under reduced pressure until HNMR confirmed no impurities (HNMR: DMS 0-c / 6 at 3.21 ppm Peak) to stop drying. After stirring at room temperature, the mixture was filtered and dried at room temperature to give 1.74 Kg of white solid, 96.7percent yield, 19.8percent water content and 140.5percent for Karl Fischer. |
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