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CAS No. : | 496946-78-2 | MDL No. : | MFCD03095229 |
Formula : | C10H6F3NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FYRRCNKOGMDNSI-UHFFFAOYSA-N |
M.W : | 229.16 | Pubchem ID : | 17389891 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.26 |
TPSA : | 53.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.43 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | 3.19 |
Log Po/w (WLOGP) : | 4.04 |
Log Po/w (MLOGP) : | 2.08 |
Log Po/w (SILICOS-IT) : | 2.88 |
Consensus Log Po/w : | 2.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.55 |
Solubility : | 0.0639 mg/ml ; 0.000279 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.98 |
Solubility : | 0.0242 mg/ml ; 0.000106 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.55 |
Solubility : | 0.0644 mg/ml ; 0.000281 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.52 |
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 |
---|---|---|
65% | With 1,4-diaza-bicyclo[2.2.2]octane; palladium diacetate In N,N-dimethyl-formamide at 105℃; for 10 h; Inert atmosphere | A mixture of 2-iodo-4-(trifluoromethyl)aniline (C34) (250 mg, 0.871 mmol), pyruvic acid (0.123 mL,1.74 mmol), (195 mg, 1.74 mmol), and palladium(ll) acetate (10 mg, 44 pmol) in dry N,N-dimethylformamide (10 mL) was degassed viavacuum / nitrogen purges and heated at 105 °C for 10 h. The reaction mixture was allowed to cool to room temperature and was partitioned between ethyl acetate and water. The organic layer was washed with brine, dried over sodium sulfate, and concentrated under vacuum. The residue was purified by silica gel chromatography, eluting with 10percent ethyl acetate in hexane, to give the title compound as a brown solid.Yield: 130 mg, 65percent. LCMS m/z 228.0 (M-H); 1H NMR (400 MHz, DMSO-d6) ö 13.27 (5,1H), 12.20 (5, 1H), 8.09 (5, 1H), 7.61 (d, J=8.7 Hz, 1H), 7.51 (d, J=8.6 Hz, 1H), 7.25 (5,1 H). |
1.15 g | With 1,4-diaza-bicyclo[2.2.2]octane; palladium diacetate In N,N-dimethyl-formamide at 100℃; for 24 h; Inert atmosphere | A mixture of 2.28 g of 2-iodo-4-trifluoromethyla- niline, 2.10 g of pyruvic acid, 2.67 g of DAI3CO, 89mg of palladium (II) acetate, and 25 ml of DMF was stirred for 24 hours at 1000 C. in nitrogen atmosphere. After the reaction mixture was cooled to room temperature, 25 ml of ethyl acetate and 50 ml of 5 M hydrochloric acid were added thereto, and extraction was performed three times by using ethyl acetate. The collected organic layer was washed with water and saturated saline, dried over magnesium sulfate, and then concentrated under reduced pressure. The residues were washed with chloroform, thereby obtaining 1.15 g of 5-trif- luoromethylindole-2-carboxylic acid (hereinafter, described as a “compound 7 of the present invention”).1H-NMR (DMSO-D5) ö: 13.24 (br s, 1H), 12.20 (br s, 1H), 8.08 (s, 1H), 7.60 (d, 1H, J=8.8 Hz), 7.51 (dd, 1H, J8.8, 1.6 Hz), 7.24 (d, 1H, J=1.6 Hz) |
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