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[ CAS No. 372-31-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 372-31-6
Chemical Structure| 372-31-6
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Product Details of [ 372-31-6 ]

CAS No. :372-31-6 MDL No. :MFCD00000424
Formula : C6H7F3O3 Boiling Point : No data available
Linear Structure Formula :(CF3)C(O)CH2COOC2H5 InChI Key :OCJKUQIPRNZDTK-UHFFFAOYSA-N
M.W : 184.11 Pubchem ID :67793
Synonyms :

Calculated chemistry of [ 372-31-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.63
TPSA : 43.37 ?2

Pharmacokinetics

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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.51
Solubility : 5.63 mg/ml ; 0.0306 mol/l
Class : Very soluble
Log S (Ali) : -1.88
Solubility : 2.41 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 4.6 mg/ml ; 0.025 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 372-31-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P273-P301+P312+P330 UN#:3272
Hazard Statements:H225-H302-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 372-31-6 ]

* 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.

  • Downstream synthetic route of [ 372-31-6 ]

[ 372-31-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 10133-22-9 ]
  • [ 372-31-6 ]
  • 2-Benzo[b]thiophen-5-ylmethyl-4,4,4-trifluoro-3-oxo-butyric acid ethyl ester [ No CAS ]
  • 2
  • [ 58196-33-1 ]
  • [ 372-31-6 ]
  • [ 53518-16-4 ]
  • 3
  • [ 62-53-3 ]
  • [ 372-31-6 ]
  • [ 25199-84-2 ]
YieldReaction ConditionsOperation in experiment
46.5% A mixture of aniline (9.30 g, 100 mmol) and ethyl 4,4,4-trifluoro-3-oxobutanoate (36.8 g, 200 mmol) was stirred at 110 C for 1 hour. The reaction mixture was concentrated under reduced pressure, and then diluted with water (20 mL). Conc. H2S04 (110 g, 1.13 mol) was added carefully and the mixture stirred at 90C forhour, then cooled to room temperature and poured into ice water (500 mL). The precipitate was collected by filtration, and then recrystallised from ethanol (50 mL) to give the title compound (9.90 g, 46.5% yield) as a white solid. ?H NMR (400 MHz, DMSO-d6): 12.34 (bs, 1H), 7.75 (m, 2H), 7.45 (d, 1H), 7.32 (m, 1H), 6.99 (s, 1H). MS mlz 214.20 [M+Hjt
General Procedure 98: 4-Trifluoromethyl-1H-quinolin-2-one (Intermediate 465)Aniline (7.0 g, 75.3 mmol) and trifluoro ethylacetoacetate (15.4 ml, 105 mmol) were heated at 110 C. for 45 min. The excess ester was removed in vacuo. 75% H2SO4 was added and the mixture was heated at 90 C. for 45 min. After cooling, the mixture was poured onto ice and the resulting precipitate was collected by filtration to give title compound (7.0 g, 44%) which was used in the next step without further purification.MW: 212.15HPLCMS (Method C): [m/z]: 214
With triethylamine; In toluene;Heating / reflux; To a solution of the ester (5.46 mmol) and triethylamine (101 g, 10.86 mmol) in toluene (5 mL) was added a solution of aniline (6.52 mmol) in toluene (2 mL) at room temperature. The reaction mixture was refluxed until the reaction was complete. After workup, compound 56 was obtained, which was pure enough to be used in the next step.
  • 4
  • [ 100-63-0 ]
  • [ 372-31-6 ]
  • [ 96145-98-1 ]
YieldReaction ConditionsOperation in experiment
98.0% With acetic acid; at 10 - 80℃; for 6.5h; (Reference Example 2) Synthesis of 5-hydroxy-1-phenyl-3-trifluoromethylpyrazole: Ethyl 4,4,4-trifluoroacetoacetate (18.4 g (0.1 mol)) was dissolved in 12.0 g (0.2 mol) of acetic acid. The resulting solution was cooled to 10C or less with stirring, and 11.8 g (0.11 mol) of phenylhydrazine was added dropwise thereto over 0.5 hours. After the dropwise addition, the solution was stirred at room temperature for 1 hour and subsequently at 80C for 5 hours. When the reaction was completed, the reaction solution was cooled to room temperature, and 100 mL of water was added thereto. The produced crystal was collected by filtration, washed twice with 50 mL of water and dried by a hot air drier to obtain 22.3 g (yield: 98.0%) of the title compound as a pale yellow crystal. LC-MS(EI): m/z=228 (M+), melting point: 190-192C.
92% In ethanol; for 12h;Reflux; Ethyl 4, 4, 4-1rifluoro3-oxobutanoate (S3, 200 p1., 1.37 mmoi, I equiv) and phenyihydrazine (148 IrL. 1.37 inmol, 1.00 equiv) were dissolved in ethanol (1.4 mL) and the resulting mixture was stirred for 12 hours at reflux. The reaction mixture was cooled to 24 c and the solvent was evaporated in vacuo. The residue was dissolved into ethyl acetate (3 mL) and washed with IN HCI (3 x 3 mL). The organic layer was dried over sodium sulfate, filtrated and concentrated in vacuo. The resulting material was washed with dichloromn ethane (5 mL) to afford the compound as orange solid (289 mg, 92%).Rf 0.25 (30% ethyl acetate-hexanes; UV). ?HNMR (500 MHz, DMSOd6): d 7.71 (d, 2H, H2, J = 8.0 Hz), 7.51 (dd, 2H, J = 8.0 Hz, H3), 7.38 (t, IH, J = 8.0 Hz, H4), 5.94 (s, 1Ff, H,). ?3C NMR (125 MHz, DMSOd6): oe 153.7 (C), 140.4 (q, 2JCF 37.4 Hz, C), 137.7 (C), 129.1 (CH), 127.2 (CH), 122.3 (CH), 121.3 (q, IJCF 266.9Hz, CF3), 85.6 (q, 3JCF =1.6 Hz, CH). ?9F NMR (375 MHz, DMS&-do): 61.8. IR (ATR.FTIR), cm?1: 3373 (br),1599 (in), 1505 (in), 1491 (m), 1456 (m), 1407(m), 1151 (s), 1119 (s), 984 (s), 758 (s), 691(s). HRMSESI (m/z): [M+H1 calculated for C10H8F3N50, 229.0583; found, 229.0598.
87.9% With hydrogenchloride; In ethanol; water; for 1h;Heating / reflux; 20 g (184.9 mmoles) of phenylhydrazine and 4 ml of concentrated hydrochloric acid were added to a solution of 34.1 g (184.9 mmoles) of ethyl trifluoroacetoacetate dissolved in 500 ml of ethanol. The mixture was refluxed for 1 hour with heating, to give rise to a reaction. After the completion of the reaction, the reaction mixture was subjected to vacuum distillation to remove the most part of the solvent contained therein. The residue was mixed with water to precipitate crystals. The crystals were collected by filtration, washed with water until the filtrate became neutral, and dried to obtain 37.1 g (yield: 87.9%) of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol as ocherous crystals. 1H-NMR [CDCl3/TMS, delta (ppm) ]: 7.68-7.41 (5H,m), 5.86 (1H,s), 3.71 (1H,s)
87.9% With hydrogenchloride; In ethanol; for 1h;Heating / reflux; REFERENCE EXAMPLE 9 Production of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol; 20 g (184.9 mmoles) of phenylhydrazine and 4 ml of concentrated hydrochloric acid were added to a solution of 34.1 g (184.9 mmoles) of ethyl trifluoroacetoacetate dissolved in 500 ml of ethanol. The mixture was refluxed for 1 hour with heating, to give rise to a reaction. After the completion of the reaction, the reaction mixture was subjected to vacuum distillation to remove the most part of the solvent contained therein. The residue was mixed with water to precipitate crystals. The crystals were collected by filtration, washed with water until the filtrate became neutral, and dried to obtain 37.1 g (yield: 87.9%) of 1-phenyl-3-trifluoromethyl-1H-pyrazol-5-ol as ocherous crystals. 1H-NMR [CDCl3/TMS, delta (ppm)]: 7.68-7.41 (5H,m), 5.86 (1H,s), 3.71 (1H,s)
72% With acetic acid; at 110℃; Phenylhydrazine (433 mg, 4 mmol) and ethyl 4,4,4-trifluoroacetoacetate(736 mg, 4 mmol) were dissolved in glacial aceticacid. The reaction mixture was stirred at 110 C until TLC (hexane/EtOAc 1:1) showed complete consumption of the startingmaterial. Upon cooling a white solid precipitated from the solutionand was filtered and washed with ice-cold ethanol. Purification byflash column chromatography afforded the title compound as awhite solid (652 mg, 2.86 mmol, 72%). 1H NMR (400 MHz, DMSOd6,ppm) d: 5.94 (s, 1H), 7.39 (t, J = 8.0 Hz, 1H), 7.52 (t, J = 8.0 Hz,2H), 7.71 (d, J = 8.0 Hz, 2H), 12.49 (s, 1H) ppm; 13C NMR (100MHz, DMSO-d6, ppm) d: 85.6, 121.3 (q, 1JCF = 267 Hz), 122.3,127.2, 129.1, 137.7, 140.4 (d, 2JCF = 37 Hz), 153.7 ppm.
71.8% With acetic acid; at 10 - 80℃; for 6.5h; (Reference Example 2) Synthesis of 5-hydroxy-1-phenyl-3-trifluoromethylpyrazole 18.4 g (0.1 mole) of ethyl 4,4,4-trifluoroacetoacetate was dissolved in 12.0 g (0.2 mole) of acetic acid. The solution was cooled to 10C or lower with stirring. Thereto was dropwise added, in 0.5 hour, 11.8 g (0.11 mole) of phenylhydrazine. After the dropwise addition, the mixture was stirred at room temperature for 1 hour and successively at 80C for 5 hours to give rise to a reaction. After the reaction, the mixture was cooled to room temperature. Thereto were added 100 ml of water. The resulting crystals were collected by filtration, washed with 50 ml of water twice, and dried in a hot-air drier, to obtain 22.3 g (yield: 98.0%) of a title compound as light yellow crystals.
67% With toluene-4-sulfonic acid; In ethanol; for 24h;Reflux; Ethyl 4,4,4-trifluoro-3-oxobutanoate (5 mmol0.92 g), phenylhydrazine (5 mmol, 0.55 g) and 4-toluene sulfonic acid (TsOH,1 mmol, 0.17 g) were refluxed in 25 mL ethanol for 24 h. After cooling the reaction mixture, ethanol was evaporated and the residue was extracted with ethyl acetate (20 mL 3). The combined organic layer was then washed with sodium bicarbonate solution and dried with MgSO4. The crude product was purified through column chromatography. Compound 3 was obtained in 67% yield. Ketoenol tautomerism of compound 3 was existed as data showed from 1H, 13C NMR spectra. 1H NMR (500 MHz, acetone-d6) delta: 11.04(s, 1H, OH), 7.82 (d, J 8.0 Hz, 2H), 7.51 (t, J 7.5 Hz, 2H), 7.37 (t,J 7.5 Hz, 1H) ppm. 13C NMR (125 MHz, acetone-d6) delta: 206.6, 153.9,142.5 (q, 2JC-F 37.5 Hz) 139.1, 129.8, 128.0, 123.2122.3 (q,1JC-F 266.5 Hz, CF3), 86.7 ppm. 19F NMR (470 MHz, acetone-d6) delta: 63.66 (s, CF3) ppm.

  • 5
  • [ 372-31-6 ]
  • [ 96145-98-1 ]
YieldReaction ConditionsOperation in experiment
54.3 g (79%) With hydrogenchloride; phenylhydrazine; In methanol; (b) A mixture of 44 ml (0.3 mol) of ethyl trifluoroacetoacetate and 33 mL (335.4 mmol) of phenylhydrazine in 60 ml of methanol containing 6 ml of conc. HCl solution was refluxed with stirring for 1.5 hours. After adding activated charcoal with stirring, the hot mixture was filtered. The residue was washed with methanol (2*70 ml), diluted with water, and the resulting white solid was filtered. The solid was washed with hexane and dried to afford 54.3 g (79%) of 1-phenyl-3-trifluoromethyl-5-hydroxypyrazole as a pale solid.
  • 6
  • [ 7504-94-1 ]
  • [ 372-31-6 ]
  • 1-(2-pyrimidinyl)-3-trifluoromethyl-5-hydroxypyrazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; acetic acid; (b) A mixture of 2 g (9 mmol) of 2-hydrazinopyrimidine and ethyl trifluoroacetoacetate (2.6 ml; 9.1 mmol) in 10 ml of acetic acid was refluxed for 60 hours with stirring under nitrogen and then cooled. The mixture was concentrated in vacuo, the residue was diluted with 100 ml of water, and the mixture was extracted with ethyl acetate (3*). The combined organic layer was dried over magnesium sulfate, and concentrated in vacuo. The resulting residue was dried in vacuo to afford 700 mg of 1-(2-pyrimidinyl)-3-trifluoromethyl-5-hydroxypyrazole as a red gum.
  • 7
  • [ 57297-29-7 ]
  • [ 372-31-6 ]
  • [ 874880-33-8 ]
YieldReaction ConditionsOperation in experiment
52% With potassium carbonate; In water; at 20℃; for 0.25h;Microwave irradiation; General procedure: The corresponding amidine hydrochloride (2.54 mmol) and powdered K2CO3 (5.76 mmol) were dissolved in water (5.0 mL) in a 20-mL vessel. The beta-keto ester (2.31 mmol) was added and the resulting mixture was irradiated for 5?15 min (see Table 2). Upon the end of the reaction (TLC, hexanes/EtOAc, 5:1), the mixture was diluted with sat. aq NH4Cl (5.0 mL) and extracted with CH2Cl2 (3 × 15 mL). The combined organic phases were dried (anhyd Na2SO4) and filtered. The filtrate was rotary evaporated and the obtained crude product was purified by column chromatography [silica gel, hexane/EtOAc mixtures or recrystallized (EtOH)].
To 40 g of sodium methoxide (28percent methanol solution) , 5 g of <strong>[57297-29-7]cyclopropanecarboxamidine hydrochloride</strong> and 7.63 g of 4, 4, 4-trifluoro-3-oxo-butanoic acid ethyl ester were added. This mixture was stirred at 800C for 10 hours and then heated under reflux for 12 hours. The reaction mixture was left standing to cool and then concentrated. To the residue, 10percent hydrochloric acid was added and then a precipitated crystal was collected by filtration. This crystal was washed with water and then dissolved in ethyl acetate. The ethyl acetate solution was dried over anhydrous magnesium sulfate and then concentrated. The residue was washed with hexane to obtain 4.6 g of 2-cyclopropyl-6- trifluoromethylpyrimidin-4-ol . 2-cyclopropyl-6-trifluoromethylpyrimidin-4-ol1H-NMR (DMSO-d6): 1.02-1.14 (m, 4H) , 1.96-2.03 (m, IH) , 6 . 58 ( s , IH ) , 13 . 21 (bs , lH )
  • 8
  • [ 62830-55-1 ]
  • [ 372-31-6 ]
  • [ 1257412-06-8 ]
  • 9
  • [ 123-72-8 ]
  • [ 372-31-6 ]
  • [ 27829-72-7 ]
  • 10
  • [ 50-00-0 ]
  • [ 4089-07-0 ]
  • [ 372-31-6 ]
  • 5-ethoxycarbonyl-1,3-bis[2-ethoxy-1-(4-hydroxybenzyl)-2-oxoethyl]-3,4,5,6-tetrahydropyrimidin-1-iumtrifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% In aq. acetate buffer; at 20℃; for 24h;pH 5.9; General procedure: To a solution of the appropriate amino ester hydrochloride 2a?f (5.4 mmol) in acetate buffer (pH5.9) (1.5 mL) trifluoromethyl 1,3-dicarbonyl compound 1a?c (2.7 mmol) and formaldehyde 33percent aqueoussolution (11 or 40 mmol) were added. The resulting mixture was stirred for 24 h at room temperature, then itwas extracted with CH2Cl2 (3 x 10 mL) and the combined organic layers were dried over Na2SO4 andevaporated in vacuo. The product was purified by column chromatography on Kieselgel 60 (chloroform?MeOH10:0?9:1 or hexane?EtOAc 10:0?7:3).
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