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[ CAS No. 704208-25-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 704208-25-3
Chemical Structure| 704208-25-3
Chemical Structure| 704208-25-3
Structure of 704208-25-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 704208-25-3 ]

CAS No. :704208-25-3 MDL No. :MFCD11656623
Formula : C10H10F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :MMCIPVIZAJIRKM-UHFFFAOYSA-N
M.W :217.19 Pubchem ID :46835421
Synonyms :

Calculated chemistry of [ 704208-25-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.3
TPSA : 35.25 Ų

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.611 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.5 mg/ml ; 0.00693 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.116 mg/ml ; 0.000535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 704208-25-3 ]

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 [ 704208-25-3 ]

* 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 [ 704208-25-3 ]

[ 704208-25-3 ] Synthesis Path-Downstream   1~8

  • 2
  • [ 704208-25-3 ]
  • [ 581812-66-0 ]
  • N-isoquinolin-5-yl-N'-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
In diethyl ether; at 20.0℃;Product distribution / selectivity; Example 5; N-isoquinolin-5-yl-N'-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea; A solution of phosgene (20% in toluene, 2.9 mL, 5.5 mmol) in dichloromethane (30 mL) at 0 C. was treated with dropwise addition of 4-dimethylaminopyridine (1.43 g, 11.7 ml) in dichloromethane (15 mL). A thick white suspension formed. A solution of 5-aminoisoquinoline in 15 mL of dichloromethane was then added dropwise to this suspension. The reaction mixture was allowed to warm to ambient temperature and stirred overnight. At the end of this time, a solution formed, and the solvent was removed under reduced pressure. The residue was titurated with 50 mL of diethyl ether to give an approximately 0.1 M solution of 5-isocyanato-isoquinoline. 3 ml of the 5-isocyanato-isoquinoline solution was added to the product of Example 4D (49 mg, 0.3 mmol) and stirred at ambient temperature overnight, and the precipitate formed was collected by filtration and washed with diethyl ether to give 23 mg of the title compound (23% yield).; Example 35F; A solution of phosgene (20% in toluene, 5.8 ml, 11 mmol) was added to 50 ml methylene chloride and cooled to 0 C. 4-Dimethylaminopyridine (2.86 g, 23.4 mmol) in 30 ml methylene chloride was added dropwise. A thick white suspension formed. A solution of 5-aminoisoquinoline (1.44 g, 10 mmol) in 30 ml methylene chloride was then added dropwise to this suspension. The reaction was allowed to warm to ambient temperature and stirred overnight. At the end of this time, a solution formed, and the solvent was removed under reduced pressure. The residue was triturated with 50 ml diethyl ether to give an approximately 0.1 M solution of 5-isocyanato-isoquinoline. 32 ml of this solution was added to Example 35E (0.70 g, 3.2 mmol), and the reaction stirred overnight. The precipitate that formed was collected by filtration to give 0.43 g of Example 35F.
  • 3
  • [ 735330-50-4 ]
  • [ 704208-25-3 ]
  • 4-[3-(7-Trifluoromethyl-chroman-4-yl)-ureido]-indazole-1-carboxylic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20.0℃; for 16.0h;Product distribution / selectivity; Example 38; (-)-N-1H-indazol-4-yl-N'-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea; Example 38A; methyl 4-[([7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]amino}carbonyl)amino]-1H-indazole-1-carboxylate; Example 35E (0.44 g, 2 mmol), Example 24D (0.66 g, 2 mmol), and diisopropylethylamine (0.39 g, 0.54 ml, 3 mmol) were dissolved in 4 ml of N,N-dimethylformamide. The reaction mixture was stirred at ambient temperature for 16 hours, and diluted with water. The precipitate that formed was collected by filtration and air-dried to give 0.69 g of the titled compound which was used without further purification.
  • 4
  • [ 890838-99-0 ]
  • [ 704208-25-3 ]
YieldReaction ConditionsOperation in experiment
With ammonia; hydrogen;palladium 10% on activated carbon; In methanol; at 20.0℃; under 2068.65 Torr; for 1.0h;Product distribution / selectivity; Example 35E; Example 35D (0.80 g, 3.2 mmol), 180 mg of 10% palladium on carbon, and 30 mL of 20% ammonia in methanol were shaken under hydrogen at 40 psi and ambient temperature for 1 hour. The catalyst was removed by filtration and the solvent evaporated under reduced pressure to give 0.70 g of Example 35E which was used without further purification.
  • 5
  • [ 704208-25-3 ]
  • [ 6290-49-9 ]
  • [ 1140496-05-4 ]
  • C13H14F3NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Step E:; The product from Step D (0.5 g, 2.3 mmol) and methyl-2-methoxyacetate (0.284 g, 2.76 mmol, 1.2 eq) were dissolved in tert-butylmethyl ether (15 mL), then Novozyme 435 (lipase acrylic resin from Candida antarctica, 0.142 g) was added, and the resulting mixture was refluxed for 3 h. The reaction mixture was filtered and the filter paper was washed with MeOH-DCM 1/1. The filtrate was concentrated in vacuo. The residue was dissolved in 5% HCl solution (40 mL), and washed with DCM to remove corresponding amide. The aqueous layer was basified with 2N NaOH solution to pH=11, and extracted with DCM to give the product (0.23 g).
  • 6
  • C10H8F3NO2 [ No CAS ]
  • [ 704208-25-3 ]
YieldReaction ConditionsOperation in experiment
98% With ammonia; hydrogen;Raney Ni; In methanol; at 20.0℃; Step D:; To a solution of the product from Step C (2 g, 8.66 mmol) in 60 mL of methanol/ammonia (2:1) was added 0.8 g of Raney Ni. The reaction mixture was stirred overnight under H2 atmosphere at room temperature. Then the mixture was filtrated, concentrated in vacuo to remove methanol and washed with water to give 1.8 g of 98% pure product.
  • 7
  • [ 704208-25-3 ]
  • N-1H-indazol-4-yl-N'-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]urea [ No CAS ]
  • 8
  • [ 111141-02-7 ]
  • [ 704208-25-3 ]
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