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CAS No. : | 455-24-3 | MDL No. : | MFCD00002562 |
Formula : | C8H5F3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SWKPKONEIZGROQ-UHFFFAOYSA-N |
M.W : | 190.12 | Pubchem ID : | 9966 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.4 |
TPSA : | 37.3 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) : | -5.26 cm/s |
Log Po/w (iLOGP) : | 1.49 |
Log Po/w (XLOGP3) : | 3.1 |
Log Po/w (WLOGP) : | 3.56 |
Log Po/w (MLOGP) : | 2.67 |
Log Po/w (SILICOS-IT) : | 2.24 |
Consensus Log Po/w : | 2.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.18 |
Solubility : | 0.125 mg/ml ; 0.000659 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.55 |
Solubility : | 0.0534 mg/ml ; 0.000281 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.66 |
Solubility : | 0.416 mg/ml ; 0.00219 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.14 |
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 |
---|---|---|
48% | at 20℃; for 2 h; Heating / reflux | aEXAMPLE 2 a) 2-Nitro-4-trifluoromethylbenzoic Acid 11.97 g of 4 trifluoromethylbenzoic acid (63 mmol) were added slowly in portions at RT to 48 ml of HNO3 (100percent). The mixture was subsequently heated to reflux for 1 h, then cooled to RT and poured onto about 600 g of ice. The mixture was stirred for 1 h, then the precipitate was filtered off and washed with 1 l of water. The filtrate was extracted with 300 ml of CH2Cl2, and the organic phase was combined with the precipitate and dried over Na2SO4. The solvent was removed under reduced pressure and the residue was recrystallized by dissolving in 1 l of DIP at 68° C., adding 2 l of HEP at this temperature and finally cooling the solution slowly to RT. The crystallized product was washed with 1 l of HEP and dried under reduced pressure to obtain 7.1 g (48percent), mp 136° C.-138° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With oxygen; potassium acetate; p-benzoquinone In ISOPROPYLAMIDE at 115℃; for 15 h; | III. General procedure for Pd (II) -catalyzedorfcho-hydroxylation with 5 atm 02 :A 50 mL high pressure reactor equipped with a magnetic stir bar was charged with Pd(OAc)2 (11.2 mg, 0.05 mmol), followed by the benzoic acidsubstrate (0.5 mmol), benzoquinone (54.0 mg, 0.5 mmol), KOAc (98.0 mg, 1 mmol) andN, N-dimethylacetamide (1.5 mL) . The reactor was filled with 02 (20 atm) , and then evacuated and backed-filled with 02 (5 atm, 2 times) . After the reaction mixture was stirred at 115 °C for 15 hours, it was permitted to cool to ambient temperature. The reaction was worked up and the crude product was purified following the procedure described above for hydroxylation with 1 atm O2. |
A1682300[ 2731552-41-1 ]
4-(Trifluoromethyl)benzoic acid-13C6
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