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[ CAS No. 395-44-8 ] {[proInfo.proName]}

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Chemical Structure| 395-44-8
Chemical Structure| 395-44-8
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Product Details of [ 395-44-8 ]

CAS No. :395-44-8 MDL No. :MFCD00013558
Formula : C8H6BrF3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :TXVVVEUSVBLDED-UHFFFAOYSA-N
M.W : 239.03 Pubchem ID :123057
Synonyms :

Calculated chemistry of [ 395-44-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.28
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 4.6
Log Po/w (MLOGP) : 4.12
Log Po/w (SILICOS-IT) : 3.83
Consensus Log Po/w : 3.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0503 mg/ml ; 0.00021 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.219 mg/ml ; 0.000916 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.55
Solubility : 0.00678 mg/ml ; 0.0000284 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 395-44-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 395-44-8 ]

* 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 [ 395-44-8 ]

[ 395-44-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 395-44-8 ]
  • [ 53241-92-2 ]
  • [ 1345869-46-6 ]
  • 2
  • [ 1303587-99-6 ]
  • [ 395-44-8 ]
  • 2-chloro-8-(2-(trifluoromethyl)benzyl)-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0℃; for 1h;Inert atmosphere; Synthesis of2-chloro-8-(2-(trifluoromethyl) benzyl)-7, 8-dihydro-6H-pyrimido [5, 4-b] [I, 4] oxazine [0458] To a stirred solution of 2-chloro-7, 8-dihydro-6H-pyrimido [5, 4-b] [1, 4] oxazine (150 mg, 0.87 mmol) in DMF (3 mL) under argon atmosphere were added sodium hydride (42 mg, 1.75 mmol) portion- wise for 5 min then l-(bromomethyl)-2-(trifluoromethyl) benzene (251 mg, 1.05 mmol) at 0 C. The reaction mixture was stirred for 1 h at 0 C. After consumption of the starting materials (monitored by TLC), the reaction was diluted with cold water (50 mL) and extracted with EtOAc (2 x 50 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was washed with n-pentane (2 x 5 mL) to afford 2-chloro-8-(2-(trifluoromethyl) benzyl)-7, 8-dihydro-6H- pyrimido [5, 4-b] [1, 4] oxazine (160 mg, 55%) as an off-white solid. 1H-NMR (DMSO-<, 400 MHz): delta 7.79-7.77 (m, 2H), 7.65 (t, 1H), 7.52 (t, 1H), 7.40 (d, 1H), 4.95 (s, 2H), 4.29- 4.23 (m, 2H), 3.57-3.50 (m, 2H); LCMS: 329.8 (M+l); (column; X-Select CSH C-18 (50 3.0 mm, 3.5 mupiiota); RT 3.87 min. 0.05% Aq TFA: ACN; 0.80 mL/min); UPLC (purity): 92.4%; (column; Acquity UPLC BEH C-18 2.1 X 50 mm, 1.7 mupiiota); RT 2.57 min. ACN: 0.025% TFA (Aq); 0.50 mL/min; TLC: 30% EtOAc:hexanes (R 0.6).
  • 3
  • [ 395-44-8 ]
  • [ 939-69-5 ]
  • 2-cyano-6-(2-trifluoromethylbenzyloxy)benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
148 mg With potassium carbonate; In acetone; at 20℃; for 5h; To a solution of <strong>[939-69-5]2-cyano-6-hydroxybenzothiazole</strong> (100 mg, 0.568 mmol) in 10 mL of acetone was added potassiumcarbonate (157 mg, 1.14 mmol), followed by 2-(trifluoromethyl)benzyl bromide (204 mg, 0.852 mmol). Themixture was then stirred at RT for about 5 hrs. The solvent was then removed under reduced pressure and the residuewas dissolved in dichloromethane. The resultant solution was then extracted with dichloromethane. The organic phasewas dried over sodium sulfate and purified by flash chromatography using dichloromethane. 148 mg of product wasobtained.1H NMR (CDCl3):8.12 ppm (d, 1H), 7.75 ppm (d, 2H), 7.60 ppm (t, 1H), 7.48 ppm (t, 1H), 7.41 ppm (d, 1H),7.34 ppm (dd, 1H), 5.28 ppm (s, 2H) 19F NMR (CDC13): 61 ppmMS: ES+: 335.74 (M.W. 334.32)
  • 4
  • [ 42726-73-8 ]
  • [ 395-44-8 ]
  • 1-tert-butyl 3-methyl 2-(2-trifluoromethylbenzyl)malonate [ No CAS ]
  • 5
  • [ 185613-91-6 ]
  • [ 395-44-8 ]
  • 4-(benzo[d][1,3]dioxol-5yl)-N-(2-(trifluoromethyl)benzyl)thiazole-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
17% General procedure: A solution of <strong>[185613-91-6]4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-amine</strong> (1.0 equiv) and NaH (1.5 equiv) in THF was stirred at room temperature. After 1 h, benzyl bromide (1.5 equiv) was added and stirring was continued for 10 more min. The reaction progress was monitored by TLC. After completion of the reaction, quenched with saturated NH4Cl solution and extracted with EtOAc, the organic layer was dried over MgSO4, filtered, concentrated invacuo. The residue was purified by silica gel column chromatography (16% EtOAc/hexanes) to afford desired product.
16.9% <strong>[185613-91-6]4-(benzo[d][1,3]dioxo-5-yl)thiazol-2-amine</strong>(2) (1.00 g, 4.54 mmol) and NaH (0.164 g, 6.82 mmol) to THF (15 ml) todissolved and then allowed to react at room temperature for 1 hour under a nitrogen stream. Then slowly added dropwise at room temperature, 2-(trifluoromethyl) benzyl bromide (1.63 g, 6.82 mmol) and allowed to react for 10 minutes. After thereaction was finished, it was concentrated under reduced pressure and extracted three times into a saturated solution of NaHCO3 is dissolved in ethyl acetate. The ethyl acetate layer was separated and dried with anhydrous Na2SO4, then purified by column chromatography (Ethyl acetate: Hexane = 1: 5) to give the compound 1b to give. Yield 16.9%,
  • 6
  • [ 395-44-8 ]
  • [ 436-77-1 ]
  • C45H45F3N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
85.3% General procedure: The mixture of stirred DTET (100 mg, 0.16 mmol) and NaH (20 mg,0.83 mmol) was dissolved in 2 mL DMF at 0 C. Then, R1Br (0.18 mmol)dissolved in 0.5 mL DMF was added to the DTET solution, and themixture was stirred until the TLC analysis showed that the reaction wascompleted. The temperature of the mixture was cooled to room temperatureand vacuum evaporated. The residue was purified using aluminumcolumn chromatography, and 3a-3m were obtained usingCH2Cl2/CH3OH as the eluent
5.25 g With triethylamine; In ethyl acetate; at -10℃; for 72h; Weigh 6.10g of <strong>[436-77-1]fangchinoline</strong> dissolved in 200mL of ethyl acetate in a 500mL three-necked flask.Add triethylamine10mL, 2.90g of o-trifluoromethylbenzyl bromide, stirred, cooled to -10 C and incubated for 72 h, TLC detection of <strong>[436-77-1]fangchinoline</strong> The reaction was carried out, warmed to room temperature, extracted with ethyl acetate three times (200 mL×3), evaporated under reduced pressure to a liquid volume of 60 mL, cooled to 5 C overnight, filtered, TLC followed by separation and purification of the product, solids Drying at 60 C for 4 h gave 5.25 g of product as a pale yellow powder.
  • 7
  • [ 395-44-8 ]
  • [ 436-77-1 ]
  • C61H57F9N2O6(2+)*2Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: The mixture of stirred DTET (100 mg, 0.16 mmol) and NaH (20 mg,0.83 mmol) was dissolved in 2 mL DMF at 0 C. Then, R1Br (0.5 mmol)dissolved in 0.5 mL DMF was added to the DTET solution, and themixture was stirred at 0 C for 6 h, then heated to 92 C until the TLCanalysis showed that the reaction was completed. The temperature ofthe mixture was cooled to room temperature and vacuum evaporated.The residue was purified using aluminum column chromatography, and4a-4 h were obtained using CH2Cl 2/CH3OH as the eluent.
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; ;