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[ CAS No. 859518-32-4 ] {[proInfo.proName]}

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Chemical Structure| 859518-32-4
Chemical Structure| 859518-32-4
Structure of 859518-32-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 859518-32-4 ]

CAS No. :859518-32-4 MDL No. :MFCD04972241
Formula : C15H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 262.35 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 859518-32-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 82.99
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.544 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.871 mg/ml ; 0.00332 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0713 mg/ml ; 0.000272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.61

Safety of [ 859518-32-4 ]

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 [ 859518-32-4 ]

* 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 [ 859518-32-4 ]

[ 859518-32-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1206625-37-7 ]
  • [ 859518-32-4 ]
  • C45H42N6O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate;palladium diacetate; 2-(dicyclohexylphosphino)-2'-methylbiphenyl; In 1,2-dimethoxyethane; at 95.0℃; for 16.0h; A mixture of 3-(6-bromo-2-pyridyl)-l-trityl-pyrazolo[5,4-b]pyridine (100 mg, 0.1933 mmol) and (2S)-2-pheny]piperazine (54.56 mg, 0.2320 mmol) in DME (2.500 mL) was treated with sodium t-butoxide (27.87 mg, 0.2900 mmol) followed by dicyclohexyl-[2-(o-tolyl)phenyl]phosphane (7.046 mg, 0.01933 mmol) and Palladium acetate (4.340 mg, 0.01933 mmol). The mixture was allowed to stir at 95 degrees in a sealed tube overnight. The mixture was allowed to cool, filtered through celite and concentrated to give a yellow oil. This was taken up in DCM (6ml) and cooled to 0 0C. Triethylsilane (0.12 mL) and TFA (1 mL) were added and the reaction stirred at O0C for 1 hour. The solvent was removed in vacuo and the residue purified by reverse phase preparative HPLC [Waters Sunfire C 18, lOuM, IOOA column, gradient 10% - 95%B (solvent A: 0.05% TFA in water, solvent B: CH3CN) over 16 minutes at 25mL/min]. The fractions were collected, passed through a sodium bicarbonate cartridge and freeze-dried to give the title compound as a white solid (20mg, 29% Yield).ES+ 357, IH NMR (400.0 MHz, MeOH) d 8.89 (dd, J = 1.6, 8.1 Hz, IH), 8.53 (dd, J = 1.6, 4.6 Hz, I H), 7.70 - 7.66 (m, I H), 7.55 (dd, J = 4.7, 7.3 Hz, 3H), 7.46 - 7.42 (m, 2H), 7.38 - 7.34 (m, IH), 7.20 (dd, J = 4.6, 8.1 Hz, I H), 6.87 (d, J = 8.4 Hz, IH), 4.56 (s, I H), 4.55 (dd, J = 1.3, 12.7 Hz, I H), 4.42 - 4.39 (m, IH), 3.98 (dd, J = 3.0, 10.7 Hz, IH), 3.29 - 3.25 (m, IH) and 3.20 - 2.97 (m, 3H) ppm
  • 2
  • [ 859518-32-4 ]
  • (R)-3-phenyl-1-(2,2,2-trifluoroethyl)piperazine [ No CAS ]
  • 3
  • [ 859518-32-4 ]
  • N-(2,4-dimethoxybenzyl)-4-((R)-2-phenyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl)-N-(1,2,4-thiadiazol-5-yl)chromane-7-sulfonamide [ No CAS ]
  • 4
  • [ 859518-32-4 ]
  • [ 6226-25-1 ]
  • tert-butyl (R)-2-phenyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With potassium carbonate; In acetonitrile; at 20.0℃; for 16.0h; To a solution of <strong>[859518-32-4]tert-butyl (R)-2-phenylpiperazine-1-carboxylate</strong> (0.30 g, 1.14 mmol) in acetonitrile (6.0 mL) was added 2,2,2-trifluoroethyl trifluoromethanesulfonate (0.33 mL, 2.29 mmol) and potassium carbonate (0.32 g, 2.29 mmol). After stirring at ambient temperature for 16 h, the reaction was diluted with ethyl acetate (20 mL) and water (20 mL). The aqueous layer was removed and the organic layer was washed with water (10 mL), brine (10 mL), dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated in vacuo to dryness to afford the title compound as a colorless oil (0.389 g, 99% yield). MS (ES+) m/z 345.1 (M + 1). 1H NMR (300 MHz, CDCl3) δ 7.53-7.50 (m, 2H), 7.36-7.27 (m, 3H), 5.27-5.26 (m, 1H), 3.92-3.87 (m, 1H), 3.48-3.42 (m, 111), 3.06-2.96 (m, 3H), 2.90-2.8 1 (m, 2H), 2.58-2.50 (m, 1H), 1.48 (s, 9H); 19F NMR (282 MHz, CDCl3): δ -68.6 (s, 3F).
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