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CAS No. : | 68755-36-2 | MDL No. : | MFCD18392386 |
Formula : | C10H8BrF3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VLXQANRLIUVBKP-UHFFFAOYSA-N |
M.W : | 297.07 | Pubchem ID : | 22754129 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.5 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.8 cm/s |
Log Po/w (iLOGP) : | 2.05 |
Log Po/w (XLOGP3) : | 3.26 |
Log Po/w (WLOGP) : | 4.64 |
Log Po/w (MLOGP) : | 3.67 |
Log Po/w (SILICOS-IT) : | 3.66 |
Consensus Log Po/w : | 3.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.75 |
Solubility : | 0.0529 mg/ml ; 0.000178 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.72 |
Solubility : | 0.0569 mg/ml ; 0.000192 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.31 |
Solubility : | 0.0145 mg/ml ; 0.000049 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 | 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 |
---|---|---|
51% | With n-butyllithium In tetrahydrofuran; hexane for 0.25 h; | Step D 6-(Trifluoromethyl)indan-1-one To a solution of 3-[2-bromo-4-(trifluoromethyl)phenyl]propanoic acid (6.40 g, 21.5 mmol) in THF (300 mL) and hexane (80 mL) at -78° C. was added a 2.5 M solution of n-butyllithium in hexane (19 mL). After being stirred for 15 min, the mixture was poured into a 2 N HCl solution (150 mL). The two layers were separated and the water layer was extracted by ether. The combined organic layers were washed with NaHCO3 solution, water, brine, dried over MgSO4 and concentrated. Column chromatography on silica (10-20percent EtOAC in hexane) provided the title compound (2.2 g, 51percent) as an oil. MS calculated for C10H7F3O: (M+H)+ 201; found 201.0. |
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