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CAS No. : | 849677-21-0 | MDL No. : | MFCD11858595 |
Formula : | C14H15BO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BFZHKYHKEHKTDP-UHFFFAOYSA-N |
M.W : | 274.08 | Pubchem ID : | 46739761 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.66 |
TPSA : | 61.83 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.35 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.28 |
Log Po/w (WLOGP) : | 1.3 |
Log Po/w (MLOGP) : | 1.7 |
Log Po/w (SILICOS-IT) : | 1.75 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.13 |
Solubility : | 0.202 mg/ml ; 0.000738 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.22 |
Solubility : | 0.167 mg/ml ; 0.000609 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.07 |
Solubility : | 0.0236 mg/ml ; 0.0000861 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | 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 |
---|---|---|
92% | With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In dimethyl sulfoxide; at 80℃; for 10h; | Under the atmosphere of argon gas, Compound 2 (5 g, 22 mmol), bis(pinacorate diborane (5.1 g, 20mmol), [1,1-bis(diphenylphosphine) ferrocene] dichloropalladium (II)/metylene chloride complex (0.49 g, 0.6 mmo;) and potassium acetate (5.9 g, 60 mmol) were dissolved in dimethylsulfoxide and then the resultant mixture was heated at 80C for 10 hours. The solid was precipitated by pouring water (100 milliliter) in the resultant reaction solution and dried under vacuum. The obtained solid was refined with silica gel column chromatography (dissolution solvent: methylene chloride) and as a result, Compound 10 was obtained. Product Amount: 5.0 g, Yield: 92 % |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With sodium carbonate In water; toluene at 80℃; for 10h; | 9.2 Under the atmosphere of argon gas, Compound 10 (5.0 g, 18.4 mmol)2-bromopyridine (3.49 g, 22 mmol), tetrakis(triphenylphosphino) palladium (0.63 g, 0.55 mmol) and an aqueous solution (28 milliliter) of 2M sodium carbonate were added in toluene (50 milliliter) and then the resultant was heated at 80°C for 10 hours. The solid was precipitated by pouring water (100 milliliter) in the resultant reaction solution and dried under vacuum. The obtained solid was refined with silica gel column chromatography (dissolution solvent: methylene chloride) and as a result, Compound 11 was obtained. Product Amount: 3.4 g, Yield: 83 % |
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