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CAS No. : | 261763-21-7 | MDL No. : | MFCD01631355 |
Formula : | C8H6ClF3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LUMJBVGPYBBQAP-UHFFFAOYSA-N |
M.W : | 210.58 g/mol | Pubchem ID : | 2778112 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.58 |
TPSA : | 20.23 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) : | -5.77 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 2.55 |
Log Po/w (WLOGP) : | 3.85 |
Log Po/w (MLOGP) : | 3.17 |
Log Po/w (SILICOS-IT) : | 3.34 |
Consensus Log Po/w : | 2.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.96 |
Solubility : | 0.23 mg/ml ; 0.00109 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.62 |
Solubility : | 0.503 mg/ml ; 0.00239 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.74 |
Solubility : | 0.0387 mg/ml ; 0.000184 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
82% | With pyridinium chlorochromate In diethyl ether; dichloromethane for 3 h; | Dissolve (5-chloro-2-trifluoromethylphenyl)-methanol (347 mg, 1.66 mmol) in dichloromethane (10 mL). Add pyridinium chlorochromate (717 mg, 3.32 mmol) and stir for 2 h. Dilute with diethyl ether and stir for 1 h. Filter and concentrate. Chromatograph on silica gel eluting with 10percent ethyl acetate in hexane to give the title compound as a clear EPO <DP n="15"/>oil (285 mg, 82percent). 1HNMR (400 MHz, MeOH-d4) δ 10.33 (s, IH), 7.90 (s, IH), 7.69 (d, IH5 J = 8.4 Hz), 7.54 (d, IH, J = 8.4 Hz). |
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