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CAS No. : | 115933-50-1 | MDL No. : | MFCD06204091 |
Formula : | C9H7F3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WIXKYCQCCJXQPN-UHFFFAOYSA-N |
M.W : | 220.15 | Pubchem ID : | 13962148 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.75 |
TPSA : | 46.53 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) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 2.3 |
Log Po/w (WLOGP) : | 3.35 |
Log Po/w (MLOGP) : | 2.36 |
Log Po/w (SILICOS-IT) : | 2.29 |
Consensus Log Po/w : | 2.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.75 |
Solubility : | 0.39 mg/ml ; 0.00177 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.92 |
Solubility : | 0.268 mg/ml ; 0.00122 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.79 |
Solubility : | 0.355 mg/ml ; 0.00161 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
93% | With thionyl chloride In N,N-dimethyl-formamide at 20℃; for 18 h; | [00344j Step 1: Methyl 4-hydroxy-3-(trifluoromethyl)benzoate [00345j 4-hydroxy-3-(trifluoromethyl)benzoic acid (4.9 g, 23.7 mmol)was dissolved in methanol (15 mL) and DMF (18 jiL, 0.24 mmol), thionyl chloride(5.2 mL, 71.0 mmol) was added dropwise (over a period of 10 mm) to the reaction mixture, and it was allowed to stir for 18 h at rt. Volatiles were then removed under reduced pressure. The remaining solid was partitioned between ethyl acetate (50 mL) and saturated aqueous sodium bicarbonate (50 mL). The aqueous layer was furtherextracted with ethyl acetate (2 x 50 mL). All organic layers were combined, dried over sodium sulfate, filtered and concentrated under reduced pressure to provide methyl 4-hydroxy-3-(trifluoromethyl)benzoate (4.9 g, 93 percent) as an off-white solid. . ‘H NMR (400 MHz, DMSO)ö 11.68 (s, 1H), 8.00-8.10 (m, 2H), 7.20- 7.07(m, 1H), 3.83 (s, 3H). ESI-MS mlz calc. 220.0, found 221.0 (M+1) Retention time: 1.41 mm(3minrun). |
91% | at 90℃; for 48 h; | 4-Hydroxy-3-(trifluoromethyl) benzoic acid (2g, 9.7mmol) was dissolved in methanol (40mL) and 12N HC1 (10 drops) was added thereto. The reaction mixture was stirred at 90°C for 48 hours, cooled to room temperature and concentrated, and then ethyl acetate (lOOmL) was added thereto. The reaction mixture was washed with sat. NaHC03 solution, and the organic layer was dried with Na2S04, filtered and concentrated to obtain the title compound (2.07g, 91percent) without further purification.1H NMR (300MHz, DMSO-d6) δ 11.60 (s, 1H), 8.02 (m, 2H), 7.10 (d, 1H), 4.26 (q,2H), 1.28(t, 3H). |
89% | Reflux | Cone. H2S04 (1.5 mL) was dissolved in MeOH (20 mL) and 4-hydroxy-3- (trifluoromethyl)benzoic acid (2.0 g, 9.7 mmol) was added. After the addition, the reaction mixture was refluxed overnight. The reaction mixture was concentrated to give the residue, which was treated with EA (50 mL) and washed with <7.sat.NaHC03, brine, dried over Na2S04 and concentrated to give the target compound (1.9 g, 89percent) as a white solid. MS: M/e 221 (M+l)+. |
87% | for 48 h; Heating / reflux | A solution of 3-trifluoromethyl-4-hydroxybenzoic acid (5.00 g, 24.3 mmol) in 15percent methanolic sulfuric acid solution (50 mL) was heated at reflux over 48 h, then poured upon ice and extracted with ethyl acetate. The organic layer was washed with 1 M aq. sodium carbonate solution and brine, dried (MgSO4), and evaporated to afford 4-hydroxy-3-trifluoromethyl-benzoic acid methyl ester (4.67 g, 87percent). Off-white solid, MS (ISP)=219.0 (M-H)-. |
2.07 g | With hydrogenchloride In methanol at 90℃; for 48 h; | Step 1: Methyl 4-hydroxy-3-(trifluoromethyl)benzoate 4-Hydroxy-3-(trifluoromethyl)benzoic acid (2 g, 9.7 mmol) was dissolved in methanol (40 mL) and 12N HCl (10 drops) was added thereto. The reaction mixture was stirred at 90° C. for 48 hours, cooled to room temperature and concentrated, and then ethyl acetate (100 mL) was added thereto. The reaction mixture was washed with sat. NaHCO3 Solution, and the organic layer was dried with Na2SO4, filtered and concentrated to obtain the title compound (2.07 g, 91percent) without further purification. 1H NMR (300 MHz, DMSO-d6) δ 11.60 (s, 1H), 8.02 (m, 2H), 7.10 (d, 1H), 4.26 (q, 2H), 1.28 (t, 3H). |
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