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[ CAS No. 13544-06-4 ] {[proInfo.proName]}

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Chemical Structure| 13544-06-4
Chemical Structure| 13544-06-4
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Product Details of [ 13544-06-4 ]

CAS No. :13544-06-4 MDL No. :MFCD00045621
Formula : C9H5F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CSRSFUABKGQLSY-UHFFFAOYSA-N
M.W : 230.14 Pubchem ID :2775792
Synonyms :

Calculated chemistry of [ 13544-06-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.79
TPSA : 69.61 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.374 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0939 mg/ml ; 0.000408 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.158 mg/ml ; 0.000687 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 13544-06-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13544-06-4 ]

* 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 [ 13544-06-4 ]

[ 13544-06-4 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 13544-04-2 ]
  • [ 13544-06-4 ]
  • 2
  • [ 61540-35-0 ]
  • [ 98-46-4 ]
  • [ 13544-06-4 ]
  • [ 105003-99-4 ]
  • 3
  • [ 98-46-4 ]
  • [ 3598-14-9 ]
  • [ 13544-06-4 ]
  • [ 105003-99-4 ]
  • 4
  • [ 98-46-4 ]
  • [ 107-14-2 ]
  • [ 13544-06-4 ]
  • [ 105003-99-4 ]
  • 5
  • [ 13544-06-4 ]
  • [2-amino-4-(trifluoromethyl)phenyl]acetonitrile [ No CAS ]
  • [2-(hydroxyamino)-4-(trifluoromethyl)phenyl]acetonitrile [ No CAS ]
  • 6
  • [ 13544-06-4 ]
  • [ 336608-68-5 ]
  • 7
  • [ 13544-06-4 ]
  • [ 336608-66-3 ]
  • 8
  • [ 13544-06-4 ]
  • [ 336608-71-0 ]
  • 9
  • [ 13544-06-4 ]
  • [ 336608-69-6 ]
  • 10
  • [ 13544-06-4 ]
  • 1-(<i>tert</i>-butyl-dimethyl-silanyl)-6-trifluoromethyl-1<i>H</i>-indole-3-carboxylic acid [ No CAS ]
  • 11
  • [ 13544-06-4 ]
  • [ 336608-70-9 ]
  • 12
  • [ 13544-06-4 ]
  • 1-(3-<i>p</i>-tolyl-ureido)-6-trifluoromethyl-1<i>H</i>-indole-3-carboxylic acid ethyl ester [ No CAS ]
  • 13
  • [ 13544-06-4 ]
  • 1-[3-(4-chloro-phenyl)-ureido]-6-trifluoromethyl-1<i>H</i>-indole-3-carboxylic acid ethyl ester [ No CAS ]
  • 14
  • [ 13544-06-4 ]
  • 1-[3-(2-fluoro-phenyl)-ureido]-6-trifluoromethyl-1<i>H</i>-indole-3-carboxylic acid ethyl ester [ No CAS ]
  • 15
  • [ 13544-06-4 ]
  • Ethyl 1-((((4-(methylthio)phenyl)amino)carbonyl)amino)-6-(trifluoromethyl)-1H-indole-3-carboxylate [ No CAS ]
  • 17
  • [ 98-56-6 ]
  • [ 13544-06-4 ]
  • 18
  • [ 13544-06-4 ]
  • [ 771579-57-8 ]
YieldReaction ConditionsOperation in experiment
77% 1.75 g (7.6 mmol) (2-Nitro-4-trifluoromethylphenyl)-acetonitrile in 20 ml THF are cooled to 0C in a nitrogen atmosphere and treated with 60 mi BH3/THF- complex (1 M in THF). The reaction mixture is allowed to slowly warm up to room temperature overnight. After 72 h the reaction solution is slowly given to 50 ml 5 N HO gegeben and then 1 h heated to reflux. The reaction mixture is evaporated to dryness, the residue made alkaline (pH 12-14) with 25% NaOH solution and extracted 2x with 100 mi ethylacetate. The combined organic phases are washed with brine, dried using Na2SO4, filtered and evaporated. Yield : 1.8 g (77 %) 112, brown oil
  • 19
  • [ 13544-06-4 ]
  • [ 74-88-4 ]
  • [ 870220-99-8 ]
YieldReaction ConditionsOperation in experiment
With 18-crown-6 ether; potassium tert-butylate; In tetrahydrofuran; at -78 - 70℃; for 4.83333h; Step 1. Preparation of 2-Methyl-2-(2-nitro-4- trifluoromethyl-phenyl) -propionitrile; The title compound was synthesized according to a method described in Prasad, G. , J. Org. Chem. 1991,56, 7188-7190. To a yellow-brown solution of (2-Nitro-4-trifluoromethyl- phenyl) -acetonitrile (2.5 g, 11 mmol), 18-crown-6 (0.72 g, 2.7 mmol), and methyl iodide (1.5 mL, 24 mmol) in dry THF under nitrogen at-78 degrees C was added potassium tert- butoxide (2.7 g, 24 mmol) in one portion. The reaction immediately became a deep purple color. The reaction was allowed to stir for 2 h at-78 degrees C, and was then warmed to ambient temperature. A water-cooled reflux condenser was added and the solution heated to 70 degrees C under nitrogen. Over 40 minutes, the color changed from dark purple to cloudy gray. The mixture was allowed to cool to room temperature, and was concentrated in vacuo. The resulting material was partitioned between 1 N HCI and EtOAc. The organic layer was washed once with brine, dried over sodium sulfate, filtered, and concentrated in vacuo to give a brown oil which was judged to be primarily monoalkylated nitrile. The crude material was resubjected to the reaction conditions using 18-crown-6 (0.72 mg, 2.7 mmol), methyl iodide (0.75 mL, 12 mmol), and potassium tert- butoxide (1.4 g, 12 mmol) as before, with the following modifications: the reaction was allowed to stir only 10 min. at-78 degrees C before being warmed to room temperature, and the reaction vessel was sealed and heated to 70 degrees C for 2 h. Upon cooling to room temperature, the reaction was quenched and worked up as before. Purification by flash chromatography afforded the desired product as a light brown solid. MS (M+H) + = 259; Calc'd 258.20 for C11H9F3N2O2.
  • 20
  • [ 13544-06-4 ]
  • [ 922711-85-1 ]
YieldReaction ConditionsOperation in experiment
A solution containing <strong>[13544-06-4][2-nitro-4-(trifluoromethyl)phenyl]acetonitrile</strong> (0.206 g), sodium azide (0.064 g), zinc bromide (0.203 g), water (1.8 ml_), and isopropanol (0.18 mL) was brought to reflux for 48 hours. After cooling to room temperature, the mixture was diluted with ether (3 mL), and the layers were separated. The aqueous layer was diluted with 2N HCI and reextracted with ethyl acetate. The ethyl acetate layer was dried over Na2SO4, filtered, and concentrated to provide the title product (0.17 g). HPLC Rt = 2.4 minutes; m/z [MH]+ = 274
  • 21
  • [ 67-56-1 ]
  • [ 13544-06-4 ]
  • [ 922711-80-6 ]
YieldReaction ConditionsOperation in experiment
With acetyl chloride; at 0℃; To a sealable tube containing methanol (10 ml_) at 0 0C was added acetyl chloride (12 ml_) dropwise. [2-Nitro-4-(trifluoromethyl)phenyl]acetonitrile was then added. The tube was sealed and allowed to stand at 0 0C overnight. The resulting precipitate was filtered, washed with ether, and dried to provide the title product (5.3 g). HPLC Rt = 2.8 minutes
  • 22
  • [ 13544-06-4 ]
  • [ 107-13-1 ]
  • 7-(trifluoromethyl)-4-cyanoquinoline N-oxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% General procedure: 2-Nitrophenylacetonitrile1 (1 mmol) in tetrahydrofuran (3 mL)was added with stirring to sodium hydride (0.042g, 1.05 mmol, 60% suspension inoil) in tetrahydrofuran (20 mL). The reaction mixture turned deep purple andwas stirred for 6 min . Then acrylonitrile (0.11 g, 2 mmol) in tetrahydrofuran(1 mL) was added during 2 min. The reaction mixture was stirred for 25 min atroom temperature and then dissolved in ethyl acetate (50 mL) and poured intosaturated aqueous NH4Cl (25 mL). The aqueous phase was extractedwith ethyl acetate (2x20 mL). Combined extract was washed with brine and driedwith Na2SO4. After evaporation of the solvent the crudeproduct was subjected to column chromatography on SiO2 with hexane-ethylacetate 2:1 then gradually changed to pure ethyl acetate
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; ;