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CAS No. : | 128562-95-8 | MDL No. : | MFCD09954766 |
Formula : | C9H6F3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YTVBZSLUNRYKID-UHFFFAOYSA-N |
M.W : | 185.15 | Pubchem ID : | 19803703 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.3 |
TPSA : | 15.79 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) : | -5.35 cm/s |
Log Po/w (iLOGP) : | 1.68 |
Log Po/w (XLOGP3) : | 2.93 |
Log Po/w (WLOGP) : | 4.34 |
Log Po/w (MLOGP) : | 2.61 |
Log Po/w (SILICOS-IT) : | 3.48 |
Consensus Log Po/w : | 3.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.28 |
Solubility : | 0.0971 mg/ml ; 0.000525 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.92 |
Solubility : | 0.221 mg/ml ; 0.00119 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.17 |
Solubility : | 0.0125 mg/ml ; 0.0000676 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.44 |
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 |
---|---|---|
100% | Heating / reflux | [0116] Step 2. 4-Trifluoromethyl-lH-indole[0117] To a solution of dimethyl-[2-(2-nitro-6-trifluoromethyl-phenyl)-vinyl]-amine (6.3 g, 24 mmol) in acetic acid (150 mL) was added iron powder (4.3 g, 77 mmol). The reaction was heated to reflux overnight under nitrogen. Upon cooling, the reaction mixture was diluted with 2.0 M HCl and the aqueous phase was extracted with ethyl acetate. The organic layer was neutralized with a saturated solution of potassium carbonate and extracted. Washed <n="37"/>organic layer with sodium bicarbonate followed by sodium chloride. Dried with magnesium sulfate and concentrated to give 4-trifluoromethyl-lH-indole (4.5 g, 100percent). |
959 mg | for 16 h; Reflux | Step 2d: 4-Trifluoromethyl-1H-indole 850 mg of powdered iron are added to a solution of 1.2 g of dimethyl[(E)-2-(2-nitro-6-trifluoromethylphenyl)vinyl]amine in 30 ml of acetic acid. The reaction mixture is refluxed for 16 hours and then poured into a solution of hydrochloric acid (HCl, 2N), and extracted with ethyl acetate. The organic phases are washed with a 10percent sodium carbonate solution and then with a saturated NaCl solution, dried over magnesium sulfate, filtered, and concentrated under reduced pressure so as to give 959 mg of 4-trifluoromethyl-1H-indole which is used in the next step. |
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