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CAS No. : | 20445-33-4 | MDL No. : | MFCD00067105 |
Formula : | C10H8ClF3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PAORVUMOXXAMPL-SECBINFHSA-N |
M.W : | 252.62 | Pubchem ID : | 2724611 |
Synonyms : |
|
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3265 |
Hazard Statements: | H227-H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
21 mg | With pyridine In tetrachloromethane Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In tetrachloromethane for 8h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In dichloromethane Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With dmap In dichloromethane Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With pyridine; dmap In dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap | ||
With 1-amino-3-(dimethylamino)propane In tetrachloromethane; benzene |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In dichloromethane Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap In chloroform for 0.5h; Title compound not separated from byproducts; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With dmap In chloroform at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With triethylamine In dichloromethane for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In dichloromethane | ||
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap; triethylamine In dichloromethane at 20℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With pyridine In dichloromethane at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dmap In dichloromethane at 20℃; for 1.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With pyridine In dichloromethane |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydrolysis 2: 3.8 g / SOCl2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
sodium hydrogencarbonate; In water; acetone; at 0 - 20℃; for 1h; | Reference samples of the (S)- and (i?)-2-methoxy-2- trifluoromethyl-2-phenylacetic acid ((S)- and (i?)-MTPA) derivatives of L-V- hydroxyphenylalanine were prepared as follows. To a well-stirred solution of 0.5 mg of L-3' -hydroxyphenylalanine in 0.5 ml of water at 0 C were added 0.5 ml of aqueous NaHCO3-solution, 1 ml of acetone, and 4 mul of either (R)- or (S)-2- methoxy-2-trifluoromethyl-2-phenylacetic acid chloride ((R)- and (/S)-MTPA-Cl). The resulting mixture was stirred for 1 h at 20 C. Subsequently, the acetone was evaporated in vacuo using a rotary evaporator, and the aqueous residue was extracted with 1 ml of ether. The organic extract was filtered over a pad of anhydrous Na2SO4 and evaporated to dryness in vacuo. The residue was dissolved in 0.6 ml of acetone-d6 and the resulting solution analyzed by 1H-NMR spectroscopy. The diastereomeric (S)- and (i?)-MTPA derivatives of L-V- hydroxyphenylalanine showed significant differences in their 1H-NMR spectra. Characteristic signals include protons 3-Halphaand 3 -Hp ((R)-MTPA derivative [from (S)-MTP A-Cl] delta 3.09 ppm and 3.24 ppm; (S)-MTPA derivative [from (^)-MTPA- Cl] delta 3.02 ppm and 3.19 ppm). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: (R)-3-aminopentan-2-one; Methyltriphenylphosphonium bromide With potassium <i>tert</i>-butylate In tetrahydrofuran at 20℃; for 0.166667h; Stage #2: With acetyl chloride In methanol at 20℃; for 1h; Stage #3: (S)-(+)-2-methoxy-2-trifluoromethyl-2-phenylacetyl chloride With triethylamine In dichloromethane at 20℃; for 2h; Further stages. Title compound not separated from byproducts.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | Preparation of the Mosher Ester S35: To a DCM (2 mL) solution of 2-methyl-l- petanol (S34, 2.5 mg, 24.5 mumol, 1.0 equiv.) were added 4-dimethylaminopyridine (DMAP, 0.6 mg, 5.2 mumol, 0.2 equiv.), pyridine (2.7 muL, 52.2 mumol, 2.0 equiv.) and (R)-(-)-alpha-Methoxy-alpha- trifluoromethylphenylacetyl chloride [(i?)-MTPACl, 5.7 muL, 33.9 mumol, 1.3 equiv.] at room temperature, and stirring was continued for 1.5 h. After addition of N,N-dimethyl-l,3- propanediamine (3.6 muL, 52.2 mumol, 2.0 equiv.) and evaporation of solvent, the residue was passed through a disposable pipet packed with silica-gel (EA-Hexane, 1 :30, R/0.53) gave 4.2 mg (52%) of S35 as a colorless oil. Mixture of diastereomers^H NMR: (300 MHz, CD3OD) delta 7.52-7.49 (m, 4H), 7.44-7.41 (m, 6H), 4.28-4.06 (m, 4H), 3.47 (s, 6H), 1.87-1.80 (m, 2H), 1.38-1.22 (m, 6H), 1.17-1.11 (m, 2H), 0.93-0.85 (m, 12H); 13C NMR: (75 MHz, CD3OD) delta 130.92, 129.60, 128.65, 72.25, 72.19, 36.61, 36.55, 33.60, 33.56, 21.01, 17.23, 17.20, 14.65; ESI-MS, m/z 319.2 for [M + H]+ (calcd for C16H22F3O3, 319.1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; 1-amino-3-(dimethylamino)propane In dichloromethane for 0.416667h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With pyridine at 20℃; for 3h; Inert atmosphere; | |
With pyridine In tetrachloromethane at 20℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine | 3.4 Determination of the absolute configurations of the malic and tartaric residues in 1-6 and 10-11 3.4.1 Preparation of (R)-MTPA esters of dimethyl malate and dimethyl tartarate General procedure: Compounds 1-6 and 10-11 (3.0 mg each) were, respectively, dissolved in 100 μL methanol and added to 100 μL 10% K2CO3 (methanol/water 2: 1, v/v). After hydrolysis at 60°C for 2 h, the reaction mixtures were blow-dried, then acidified by 0.1 M HCl (500 μL) and extracted with EtOAc (500 μL×3). The aqueous layers were blow-dried and dissolved in methanol (200 μL). A drop of SOCl2 was added to the solution to catalyze the esterification (room temperature, 12 h). After evaporation, the mixed methyl esters of 4-hydroxytiglic acid and malic acid (or tartaric acid) were dissolved in dry pyridine (100 μL) and reacted with (S)-MTPA chloride (2 μL) overnight to obtain the final products. The corresponding authentic (R)-MTPA esters were also prepared from the commercial D-malic acid, L-malic acid, D-tartaric acid and L-tartaric acid. The 1H NMR data of the authentic (R)-MTPA esters of dimethyl malates were in accord with the reported.8 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In dichloromethane at 0 - 20℃; for 4h; | 1a.3; 1b.3 Step 3. Synthesis of 1-(3,6-Dibromo-9H-carbazol-9-yl)-3-(3-methoxyphenylamino)propan-2-yl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate 1-(3,6-dibromo-9H-carbazol-9-yl)-3-(3-methoxyphenylamino)propan-2-ol (0.150 g, 0.298 mmol) was dissolved in anhydrous dichloromethane (6 mL) and cooled to 0° C. Pyridine (0.053 mL, 0.655 mmol) was added, followed by S-(+)-α-methoxy-α-trifluoromethylphenylacetyl chloride (S-Mosher's acid chloride, 0.083 mL, 0.446 mmol) and dimethylaminopyridine (0.004 g, 0.030 mmol). The reaction was allowed to warm to room temperature over 4 hours, after which it was quenched by addition of saturated aqueous NaHCO3. The mixture was extracted 3* with EtOAc, and the combined organics were washed with saturated aqueous NaCl, dried over Na2SO4, filtered, and concentrated in vacuo. The crude residue was purified by chromatography (SiO2, 0-50% EtOAc/Hexane) to afford a mixture of both possible esters and both possible amides (˜5:1 ester:amide ratio by 1H NMR, 132 mg, 64%). Separation of the mixture was achieved using HPLC (Phenomenex SiO2 Luna, 21*250 mm, 15% EtOAc/Hexane, 16 mL/min; HPLC Retention time: 25.6 min (ester 1) and 41.2 min (ester 2). Ester 1: 1H NMR (CDCl3, 500 MHz) δ 8.11 (d, 2H, J=2.0 Hz), 7.45 (dd, 2H, J=8.5 Hz), 7.24 (m, 2H), 7.22 (m, 4H), 7.05 (t, 1H, J=8.0 Hz), 6.32 (dd, 1H, J=2.0, 8.0 Hz), 6.12 (dd, 1H, J=2.0, 8.0 Hz), 6.05 (dd, 1H, J=2.0, 2.5 Hz), 5.59 (m, 1H), 4.54 (d, 2H, J=6.5 Hz), 3.71 (br s, 1H), 3.69 (s, 3H), 3.43 (m, 1H), 3.29 (ddd, 1H, J=5.5, 13.5 Hz), 3.19 (s, 3H). Ester 2: 1H NMR (CDCl3, 500 MHz) δ 8.08 (d, 2H, J=2.0 Hz), 7.42 (dd, 2H, J=2.0, 9.0 Hz), 7.28 (m, 2H), 7.24 (m, 4H), 7.04 (t, 1H, J=8.0 Hz), 6.31 (dd, 1H, J=2.0, 8.5 Hz), 6.11 (dd, 1H, J=2.0, 8.0 Hz), 6.01 (dd, 1H, J=2.0, 2.5 Hz), 5.63 (m, 1H), 4.49 (d, 2H, J=6.5 Hz), 3.82 (dd, 1H, J=5.5, 6.0 Hz), 3.66 (s, 3H), 3.42 (s, 3H), 3.39 (m, 1H), 3.28 (dd, 1H, J=5.0, 13.5 Hz) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine In tetrachloromethane at 20℃; for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With perdeuteriopyridine;Inert atmosphere; Sealed tube; | General procedure: Two portions of compound 5 (0.5 mg/each) were dissolved in pyridine-d5 (0.55 mL) in two dried NMR tubes. (S)-(+)- or (R)- (-)-α-methoxy-α-(trifluoromethyl) phenylacetyl chloride (MTPA-Cl) (8 μL) was separately added into the NMR tubes under N2 gas protection. The NMR tubes were sealed and reacted overnight. After the reactions were completed, 1H NMR and 1H-1H COSY experiments of the (R)- and (S)-MTPA ester derivatives were recorded. The 1H NMR chemical shifts of the derivatives of 5 were assigned on the basis of 1H-1H COSY and 1H NMR spectra in C5D5N. 1H NMR spectra of (R)- and (S)-MTPA esters of 5 (400 MHz, pyridine-d5) are shown in the supplemental data. | |
With perdeuteriopyridine;Inert atmosphere; Sealed tube; | General procedure: Two portions of compound 5 (0.5 mg/each) were dissolved in pyridine-d5 (0.55 mL) in two dried NMR tubes. (S)-(+)- or (R)- (-)-α-methoxy-α-(trifluoromethyl) phenylacetyl chloride (MTPA-Cl) (8 μL) was separately added into the NMR tubes under N2 gas protection. The NMR tubes were sealed and reacted overnight. After the reactions were completed, 1H NMR and 1H-1H COSY experiments of the (R)- and (S)-MTPA ester derivatives were recorded. The 1H NMR chemical shifts of the derivatives of 5 were assigned on the basis of 1H-1H COSY and 1H NMR spectra in C5D5N. 1H NMR spectra of (R)- and (S)-MTPA esters of 5 (400 MHz, pyridine-d5) are shown in the supplemental data. |
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(R)-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoyl chloride
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