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[ CAS No. 1152568-45-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1152568-45-0
Chemical Structure| 1152568-45-0
Structure of 1152568-45-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1152568-45-0 ]

CAS No. :1152568-45-0 MDL No. :MFCD10690922
Formula : C13H16F3N Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 243.27 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1152568-45-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.92
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 4.63
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.96
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) : -3.62
Solubility : 0.0588 mg/ml ; 0.000242 mol/l
Class : Soluble
Log S (Ali) : -3.73
Solubility : 0.0453 mg/ml ; 0.000186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.71
Solubility : 0.00472 mg/ml ; 0.0000194 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 1152568-45-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:2735
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1152568-45-0 ]

* 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 [ 1152568-45-0 ]

[ 1152568-45-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1152568-45-0 ]
  • [ 94108-56-2 ]
  • [ 2819659-04-4 ]
YieldReaction ConditionsOperation in experiment
79% With triethylamine In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran at 20℃; Sealed tube; 139.3 Step 3: Synthesis of 4-(trifluoromethoxy)-N-((1-(3- (trifluoromethyl)phenyl)cyclopentyl)methyl)benzenesulfonamide (262) In a sealed vial, 4-(trifluoromethoxy)benzenesulfonyl chloride (0.070 mL, 0.415 mmol) was added to a stirred solution of [ 1 -[3- (trifluoromethyl)phenyl]cyclopentyl]methanamine (101 mg, 0.415 mmol) and triethylamine (0.23 mL, 1.66 mmol) in DCM (2.7678 mL). The solution was stirred at rt 2.5 h then DCM and an halfsaturated solutionof NaHCO3were added and the aqueous layer was extracted twice with DCM. The combined organic layers were filtered through phase separator, then concentrated in vacuo, and purified by flash chromatography on silica gel using a gradient of EtOAc in Heptane from 5% to 25% to afford the title compound as a colorless oil (153.2 mg, 99.8% purity, 79% yield, ti = 3.08 min). LCMS (Method C): m/z found 466.2 [M-H]';1H- NMR (DMSO-d6, 500 MHz) δ ( ppm) 7.78 (d, J = 8.8 Hz, 2H), 7.61 - 7.43 (m, 7H), 2.95 - 2.90 (m, 2H), 2.14 - 1.72 (m, 4H), 1.70 - 1.52 (m, 4H).
  • 2
  • [ 2338-76-3 ]
  • [ 1152568-45-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 15 min / 0 °C / Inert atmosphere 1.2: 3 h / 0 - 20 °C 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / 0 - 20 °C / Inert atmosphere
  • 3
  • [ 1152590-54-9 ]
  • [ 1152568-45-0 ]
YieldReaction ConditionsOperation in experiment
37% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; Inert atmosphere; 139.2 Step 2: Synthesis of (1-(3-(trifluoromethyl)phenyl)cyclopentyl)methanamine In a round-bottomed flask, to a stirred solution of [3- 1- (trifluoromethyl)phenyl]cyclopentanecarbonitrile (532 mg, 2.22 mmol) in anhydrous THF (13.081 mL) at 0 °Cunder nitrogenwas added 2.4 M LiAlH4in THF (2.3 mL, 5.56 mmol). The reaction mixture was stirred at room temperature for 2 h. The reaction mixture was quenched at 0 °C with water (211 μL, same weight as LAH), then 3.75 M sodium hydroxide (211 uL, 0.789 mmol, 15% in water) was added, followed by water (300 wt% LAH). The resulting white suspension was stirred at room temperature overnight, filtered, dried over sodium sulfate, filtered, rinsed with THF, and concentrated under reduced pressure. The crude was purified by flash chromatography on silica gel using a gradient of methanol (0.7N NH3) in dichloromethane from 0.4% to 10% to afford the title compound as a colorless oil (202 mg, 37% yield, ti = 0.6 min). LCMS (Method F): m/z found 244.3 [M+H]+;1H-NMR (DMSO-d6, 400 MHz): δ (ppm) 7.67 - 7.43 (m, 4H), 2.62 (s, 2H), 2.07 - 1.96 (m, 2H), 1.80 - 1.55 (m, 6H), 1.05 (s, 2H).
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