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CAS No. : | 327-21-9 | MDL No. : | MFCD09833401 |
Formula : | C12H10F3NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MIBFONNBTQRYGN-UHFFFAOYSA-N |
M.W : | 257.21 | Pubchem ID : | 22311001 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.39 |
TPSA : | 42.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.39 cm/s |
Log Po/w (iLOGP) : | 2.44 |
Log Po/w (XLOGP3) : | 3.49 |
Log Po/w (WLOGP) : | 4.52 |
Log Po/w (MLOGP) : | 2.63 |
Log Po/w (SILICOS-IT) : | 3.75 |
Consensus Log Po/w : | 3.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.74 |
Solubility : | 0.0469 mg/ml ; 0.000182 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.06 |
Solubility : | 0.0226 mg/ml ; 0.0000878 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.66 |
Solubility : | 0.00569 mg/ml ; 0.0000221 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.01 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-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 |
---|---|---|
5% | With polyphosphoric acid In toluene for 6 h; Reflux | A 1000 mL flask was charged with toluene(26 g, 94.8 mmol), (E) -ethyl-2- (2- (3- (trifluoromethyl) phenyl) hydrazano) propanoate synthesized in the above Step 1, Respectively. Then, polyphosphoric acid (150 g) was added thereto, followed by reflux reaction for 6 hours. When the reaction was completed, the reaction mixture was cooled to 50 °C. and only the toluene layer was separated, and then the separated toluene layer was concentrated under reduced pressure. Toluene (50 mL) was added to the solid formed and refluxed for 1 hour and then cooled to room temperature. Thereafter, the recrystallized solid was filtered to obtain ethyl-6- (trifluoromethyl) -1H-indole-2-carboxylate (1.25 g, 4.86 mmol, 5percent). |
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