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CAS No. : | 408492-24-0 | MDL No. : | MFCD12407207 |
Formula : | C24H36B3F3O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GPMPPJKUOMDMAS-UHFFFAOYSA-N |
M.W : | 509.97 | Pubchem ID : | 20775192 |
Synonyms : |
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 135.74 |
TPSA : | 55.38 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 : | Yes |
Log Kp (skin permeation) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 5.18 |
Log Po/w (WLOGP) : | 4.26 |
Log Po/w (MLOGP) : | 2.33 |
Log Po/w (SILICOS-IT) : | 3.17 |
Consensus Log Po/w : | 2.99 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.19 |
Solubility : | 0.000329 mg/ml ; 0.000000645 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.09 |
Solubility : | 0.000415 mg/ml ; 0.000000814 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.84 |
Solubility : | 0.00000732 mg/ml ; 0.0000000144 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.67 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P301+P312-P302+P352-P301+P312-P302+P352 | UN#: | |
Hazard Statements: | H315-H319-H335-H302+H312+H332 | Packing Group: | |
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 |
---|---|---|
In cyclohexane at 150℃; for 63h; | 15 2,4,6-Trifluoroglucinol (15): The general process was applied to a solution of 1,3,5-trifluorobenzene (132 mg, 1.0 mmol) in 1.0 mL cyclohexane. The borylation step was carried out with HBPin (640 mg, 5 mmol), (Ind)Ir(COD) (12.5 mg, 0.03 mmol, 3 mol %) and dmpe (4.5 mg, 0.03 mmol, 3 mol %) at 150° C. for 63 hours. The borylation gives a 1:6 mixture of diborylated and triborylated products. After removal of solvent, the mixture was subjected to the oxidation using 9 mL acetone, 8.5 mL aqueous OXONE (17.4 g in 8.5 mL, 2.8 equiv.) at room temperature for 13 min. The crude material was subsequently dissolved in ether and passed through a plug of silica gel (pentane/ether 1:1.5). After evaporation of solvent, the crude product was washed with boiling CH2Cl2 and then sublimed at 130° C. under 0.1 mmHg, giving 88 mg 15 (49%) as a slightly yellow solid; mp 260° C. (decomposed). Rf 0.43 (pentane/ether 1:1.5). 1H NMR (300 MHz, acetone-d6): δ8.66 (brs, 3 H); 13C NMR (125 MHz, acetone-d6): δ137.3 (dt, J=230, 6 Hz) 131.9 (dt, J=14, 5 Hz); IR (KBr): 3324, 1510, 1400-1200 (br), 1132, 980 cm-1; LRMS: m/e 180 (M+), 151, 104; HRMS (EI): m/z 180.0030 [(M+); calcd for C6H3F3O3: 180.0034]. It appears that no other preparation of this compound has been reported. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With (1,5-cyclooctadiene)(methoxy)iridium(l) dimer; 4,4'-di-tert-butyl-2,2'-bipyridine In tetrahydrofuran for 10h; Inert atmosphere; Reflux; |
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