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[ CAS No. 367-57-7 ] {[proInfo.proName]}

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Chemical Structure| 367-57-7
Chemical Structure| 367-57-7
Structure of 367-57-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 367-57-7 ]

CAS No. :367-57-7 MDL No. :MFCD00000427
Formula : C5H5F3O2 Boiling Point : No data available
Linear Structure Formula :H3CCOCH2COCF3 InChI Key :SHXHPUAKLCCLDV-UHFFFAOYSA-N
M.W : 154.09 Pubchem ID :73943
Synonyms :

Calculated chemistry of [ 367-57-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.74
TPSA : 34.14 ?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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 10.3 mg/ml ; 0.0665 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 9.22 mg/ml ; 0.0599 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.44
Solubility : 5.59 mg/ml ; 0.0363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 367-57-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P280 UN#:1224
Hazard Statements:H225-H302-H312-H332 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 367-57-7 ]

* 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 [ 367-57-7 ]

[ 367-57-7 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 28710-97-6 ]
  • [ 367-57-7 ]
  • 2,3-dihydro-6-methyl-2-phenyl-4-trifluoromethyl-3-pyrazolone<3,4-b>pyridine [ No CAS ]
  • 2
  • [ 367-57-7 ]
  • [ 78364-55-3 ]
  • [ 7391-28-8 ]
  • [ 1384952-46-8 ]
YieldReaction ConditionsOperation in experiment
88% General procedure: Equimolar amounts of appropriate 2-hydrazinobenzothiazole1a-b, alpha-cyanoacetophenone 2a-c, and PTSA were mixed thoroughly in pestle mortar and heated on water bath for 4-5 min and then equimolar amount of appropriate trifluoromethyl beta-diketones 3a-d was added to it and mixed thoroughly. The reaction mixture was again heated 80-90 ° C for 15 min on water bath. The solid was obtained by addition of aq. ethanol, filtered and crystallized from the mixture of ethanol and chloroform to give pure 4.
  • 3
  • [ 367-57-7 ]
  • [ 167405-28-9 ]
  • 4
  • [ 367-57-7 ]
  • [ 36997-31-6 ]
  • C24H15F9N6O3 [ No CAS ]
  • 5
  • [ 367-57-7 ]
  • [ 6971-45-5 ]
  • 1-(2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazol [ No CAS ]
YieldReaction ConditionsOperation in experiment
485.6 mg With acetic acid; In 2-methoxy-ethanol; for 1.66667h;Reflux; 300 mg of <strong>[6971-45-5]2-methoxyphenylhydrazine hydrochloride</strong> was dissolved in 1.3 ml of 2-methoxyethanol, and 2.5 ml of acetic acid and 208 mul of 1,1,1-trifluoro-2,4-pentanedione were added, followed by heating to reflux for 1 hour and 40 minutes. The solvent was distilled off under reduced pressure, 50 ml of ethyl acetate was added, the organic layer washed with 50 ml of saturated sodium hydrogen carbonate solution and 50 ml of saturated brine was dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure to afford 485.6 mg of the title compound. 1H-NMR (CDCl3); delta (ppm) 2.14 (3H, s), 3.78 (3H, s), 6.40 (1H, s), 7.00-7.07 (2H, m), 7.31-7.33 (1H, m), 7.41-7.45 (1H, m). MS (ESI); m/z 257 (M+H)+
485.6 mg With acetic acid; In 2-methoxy-ethanol; for 1.67h;Reflux; [0188] 300 mg of <strong>[6971-45-5]2-methoxyphenylhydrazine hydrochloride</strong> was dissolved in 1.3 ml of 2-methoxyethanol, and 2.5 ml of acetic acid and 208 mul of 1,1,1-trifluoro-2,4-pentanedione were added, followed by heating to reflux for 1 hour and 40 minutes. The solvent was distilled off under reduced pressure, 50 ml of ethyl acetate was added, the organic layer washed with 50 ml of saturated sodium hydrogen carbonate solution and 50 ml of saturated brine was dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure to afford 485.6 mg of the title compound. [0189] 1H-NMR (CDCl3); delta (ppm) 2.14 (3H, s), 3.78 (3H, s), 6.40 (1H, s), 7.00-7.07 (2H, m), 7.31-7.33 (1H, m), 7.41-7.45 (1H, m). [0190] MS (ESI); m/z 257 (M+H)+
  • 6
  • [ 367-57-7 ]
  • [ 22123-14-4 ]
  • 7
  • [ 367-57-7 ]
  • [ 5930-94-9 ]
  • 7-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine [ No CAS ]
  • 5-methyl-7-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine [ No CAS ]
  • 8
  • [ 367-57-7 ]
  • [ 108290-86-4 ]
  • ethyl 4-methyl-2-(trifluoromethyl)pyrrolo[1,2-a]pyrimidine-8-carboxylate [ No CAS ]
  • ethyl 2-methyl-4-(trifluoromethyl)pyrrolo[1,2-a]pyrimidine-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; at 110℃; for 0.666667h; [00534] To a solution of ethyl 2-amino-lH-pyrrole-3-carboxylate (500 mg, 3.2 mmol) in HOAc (10 mL) was added l, l,l-trifluoropentane-2,4-dione (600 mg, 3.9 mmol) at 110 C and the mixture was stirred at this temperature for 40 min, then cooled and concentrated in vacuo. The resulting residue was purified by silica gel column chromatography (PE/EA; 3/1) to afford ethyl 4-methyl-2-(trifluoromethyl)pyrrolo[l,2-a]pyrimidine-8-carboxylate (100 mg, 1 1.5%) as a brown oil and ethyl 2-methyl-4-(trifluoromethyl)pyrrolo[l,2-a]pyrimidine-8-carboxylate (160 mg, 18.4%) as a brown solid.
  • 9
  • [ 50-00-0 ]
  • [ 367-57-7 ]
  • [ 4089-07-0 ]
  • 5-acetyl-1,3-bis[(2-ethoxy-1-(4-hydroxybenzyl)-2-oxoethyl)]hexahydropyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.64 g 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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