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[ CAS No. 145100-51-2 ] {[proInfo.proName]}

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Chemical Structure| 145100-51-2
Chemical Structure| 145100-51-2
Structure of 145100-51-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 145100-51-2 ]

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Product Details of [ 145100-51-2 ]

CAS No. :145100-51-2 MDL No. :MFCD00191833
Formula : C7H3ClF6N2O4S2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :TUFGVZMNGTYAQD-UHFFFAOYSA-N
M.W : 392.68 Pubchem ID :388544
Synonyms :

Calculated chemistry of [ 145100-51-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 5
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.76
TPSA : 101.17 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 6.92
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0388 mg/ml ; 0.0000989 mol/l
Class : Moderately soluble
Log S (Ali) : -4.74
Solubility : 0.0072 mg/ml ; 0.0000183 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.116 mg/ml ; 0.000296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 145100-51-2 ]

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

Application In Synthesis of [ 145100-51-2 ]

* 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 [ 145100-51-2 ]

[ 145100-51-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 53400-41-2 ]
  • [ 145100-51-2 ]
  • [ 890028-85-0 ]
YieldReaction ConditionsOperation in experiment
With potassium hexamethylsilazane; In tetrahydrofuran; at -78 - 20℃; for 16h; To a solution of 1.75 g (12 mmol) of <strong>[53400-41-2]7,8-dihydroquinolin-5(6H)-one</strong> (step A) in dryTEtaF, under nitrogen atmosphere at -78 0C was added dropwise 30.53 mL (1.3 equiv.) of a 0.5 M solution of KEtaMDS in TEtaF. The reaction mixture was stirred at -78 0C to RT over in TEtaF, 2-[N5N- bis(trifluoromethylsulfonylamino)]-5-chloropyridine (5.1 g, 13 mmol) in 30 mL TEtaF was added dropwise. The resulting solution was stirred at RT for 16 hr. and the solvent was removed under vacuum. The residue was dissolved in CEtaCl3; and the resulting mixture was washed with 2 N aq. NaOH, dried over MgSO4 drying agent, filtered and the solvent evaporated under vacuum. This material was purified by column chromatography on silica gel eluting with CHCla/MeOH (95/5) to afford 2.25 g of the title compound that was used for the next step without purification.
  • 2
  • [ 145100-51-2 ]
  • [ 185099-67-6 ]
  • [ 185099-68-7 ]
YieldReaction ConditionsOperation in experiment
92% Part A: Tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-ene-8-carboxylate To a solution of tert-butyl 3-oxo-8-azabicyclo[3.2.1 ]octane-8-carboxylate (450 mg, 2.0 mmol) in THF (15 ml) at -78 C. was added lithium bis(trimethylsilyl)amide (1 M in THF, 2.2 ml, 2.2 mmol) and the reaction solution was stirred for 1 h. A solution of N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (864 mg, 2.2 mmol) in THF (20 ml) was added drop wise. The reaction mixture was stirred for another 0.5 h and allowed to warm to room temperature over 3 h and quenched with saturated sodium bicarbonate. The reaction mixture was diluted with ethyl acetate and washed with 15% potassium hydrogen sulfate, saturated sodium bicarbonate solution, 1 N sodium hydroxide, water and brine. The combined organic layers were dried over magnesium sulfate and concentrated in vacuo. Flash chromatography (silica gel, 10% ethyl acetate/hexane) gave the product as a colorless oil (659 mg, 92% yield) 1H NMR (400 MHz, CHLOROFORM-D) delta ppm 6.08 (s, 1H), 4.32-4.58 (m, 2H), 2.90-3.15 (m, 1H), 2.23 (br. s, 1H), 1.98-2.07 (m, 3H), 1.67-1.78 (m, 1H), 1.57 (s, 1H), 1.45 (s, 9H).
80% 3.2 3-Trifluorosulfonyl-8-tert-butyloxycarbonyl-8-azabicyclo[3.2.1]-oct-2-ene (N-Boc-nortropanone enol triflate) (104KS22). LDA was generated by adding BuLi (20 mL, 1.68M, 32.6 mmol) to a solution of diisopropylamine (2.38 g, 32.6 mmol) in dry THF (10 mL) at -78 C. under argon. The mixture was kept at that temperature for 30 min followed by the addition of a solution of N-Bocnortropinone (5.27 g, 23.4 mmol) in dry THF (20 mL). The mixture was then left stirring for 1 h while maintaining the temperature at 78 C. Then a solution of 2-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine (10.08 g, 25.7 mmol) in dry THF (20 mL) and the mixture was slowly allowed to reach room temperature overnight and subsequently concentrated and exposed to column chromatography (SiO2; EtOAc/heptane 1:6, Rf(product)=0.31) to give the title compound (104KS22) (6.68 g, 80%) which on prolonged standing crystallized into a white solid. 1H NMR (CDCl3) delta 1.43 (s, 9H, Boc-C3), 1.72 (m, 1H), 1.93-2.03 (m, 2H), 2.07 (d, J=16.6 Hz, 1H), 2.23 (broad m, 1H), 3.05 (broad s, 1H), 4.42 (broad m, 2H, H1+H5), 6.10 (broad s, 1H, H2). 13C NMR (CDCl3) delta 28.4 (Boc H3), 30.1 and 29.2 (rotameric), 34.7 and 34.9 (rotameric), 36.5 and 37.1 (rotameric), 51.9, (broad s), 80.5 ((CH3)3-), 118.7 (-F3, q, J=300 Hz), 124.0 (broad s, C2), 148.0 (broad s, C3), 153.9 (Boc C=O).
  • 3
  • [ 145100-51-2 ]
  • [ 1655-07-8 ]
  • [ 122135-83-5 ]
  • 4
  • [ 3883-58-7 ]
  • [ 145100-51-2 ]
  • 1,4-bis[(trifluoromethanesulfonyl)oxy]-5,5-dimethylcyclopenta-1,3-diene [ No CAS ]
  • 5
  • [ 7467-91-6 ]
  • [ 145100-51-2 ]
  • quinoxalin-6-yl triflate [ No CAS ]
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Chemical Structure| 6485-40-1

[ 6485-40-1 ]

(R)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone

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