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CAS No. : | 175278-21-4 | MDL No. : | MFCD00203986 |
Formula : | C9H5F3O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VVTIYBRREAGBBA-UHFFFAOYSA-N |
M.W : | 250.13 | Pubchem ID : | 2777354 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.04 |
TPSA : | 83.83 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) : | -6.5 cm/s |
Log Po/w (iLOGP) : | 1.06 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 3.24 |
Log Po/w (MLOGP) : | 1.4 |
Log Po/w (SILICOS-IT) : | 1.3 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.57 |
Solubility : | 0.679 mg/ml ; 0.00272 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.25 |
Solubility : | 0.14 mg/ml ; 0.00056 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.78 |
Solubility : | 4.18 mg/ml ; 0.0167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.89 |
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 |
---|---|---|
With 4-methyl-morpholine; 1,1'-carbonyldiimidazole In <i>N</i>-methyl-acetamide; ethanol | 17.a a. a. 3-trifluoromethoxy-4-(pyrrolidin-1-yl-carbonyl)-benzoic acid 1.8 g of carbonyldiimidazole (15.6 mmol) and 2.5 ml of N-methylmorpholine (22.7 mmol) are added to a solution of 2.5 g of 2-(trifluoromethoxy)-terephthalic acid (19 mmol) in 40 ml of dimethylformamide at ambient temperature. After 10 minutes 1.3 ml of pyrrolidine (15.6 mmol) are added dropwise. The reaction mixture is stirred for 3 days at ambient temperature, then stirred into ice water, adjusted to pH 4 with 1 N hydrochloric acid and extracted 3* with 100 ml of ethyl acetate. The combined organic phases are washed with saline solution, dried and evaporated down. The crude product is purified on silica gel, eluding initially with dichloromethane, then with dichloromethane/ethanol 50:1, 25:1, 19:1 and 9:1. The uniform fractions are combined and evaporated down. Yield: 90 mg (3% of theoretical), Rf value: 0.27 (silica gel; dichloromethane/ethanol=9:1) |
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