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[ CAS No. 209920-41-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 209920-41-2
Chemical Structure| 209920-41-2
Structure of 209920-41-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 209920-41-2 ]

CAS No. :209920-41-2 MDL No. :MFCD01632526
Formula : C17H23NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGZSNIGVDLBCLS-UHFFFAOYSA-N
M.W : 273.37 Pubchem ID :40418559
Synonyms :

Calculated chemistry of [ 209920-41-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.21
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.57
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.61
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0662 mg/ml ; 0.000242 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0586 mg/ml ; 0.000214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.05
Solubility : 0.0243 mg/ml ; 0.0000889 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.87

Safety of [ 209920-41-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 209920-41-2 ]

* 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 [ 209920-41-2 ]

[ 209920-41-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1080-32-6 ]
  • [ 79099-07-3 ]
  • [ 209920-41-2 ]
YieldReaction ConditionsOperation in experiment
72% With sodium hydride In tetrahydrofuran at 25℃; for 3.5h; Heating / reflux; 12.1 N-Boc-4-piperidone (10 g, 50 mmol) and diethyl benzylphosponate (12.6g, 55 mmol) were taken up in dry THF (50 ml) under N2. NaH (2.4 g, 60 mmol, 60 wt % in oil dispersion) was added to the solution at 25 °C. The resulting mixture was heated at reflux for 3.5 h. The solution was partitioned between EtOAc and saturated NH4Cl, the aqueous layer was extracted with EtOAc and the combined EtOAc layers were washed with brine and dried over MgSO4. Filtration and concentration afforded a yellow oil. Purification via flash chromatography (10/1 hexanes/Et2O, SiO2) gave 9.85 g (72 %) of the desired compound as a solid, m.p. = 63-65 °C.
  • 2
  • [ 1100-88-5 ]
  • [ 79099-07-3 ]
  • [ 209920-41-2 ]
YieldReaction ConditionsOperation in experiment
90% [0520] To a suspension of <strong>[1100-88-5]benzyltriphenylphosphonium chloride</strong> (2.24 g, 5.76 mmol) was added n-BuLi (2.3M in hexanes, 3.0 mL, 6.9 mmol) at 0 C. The mixture was allowed to stir for 30 min, after which time it had become a deep red solution. To this was added N-Boc-4-piperidone (0.748 g, 6.05 mmol) and the solution was stirred at room temperature for 48 hours. The reaction was quenched with NH4Cl and extracted with EtOAc (×2). The combined organic layers were washed, (H2O, brine) and dried (Na2SO4) and evaporated. The residue was purified by flash chromatography (SiO2/hexane-EtOAc, 4:1) to afford the product (1.41 g, 90%) as a colourless liquid which solidified on standing: [0521] 1Hnmr (400 MHz, CDCl3) delta 7.33-7.29, (m, 2H), 7.17-7.21 (m, 3H), 6.35 (s, 1H), 3.50 (t, J=5.8 Hz, 2H), 3.39 (t, J=5.5 Hz, 2H), 2.45 (t, J=5.5 Hz, 2H), 2.32 (app t, J=5.3, 5.6 Hz, 2H), 1.47 (s, 9H).
  • 3
  • [ 209920-41-2 ]
  • [ 124-38-9 ]
  • [ 167263-11-8 ]
YieldReaction ConditionsOperation in experiment
With triethanolamine; tetraethylammonium iodide In N,N-dimethyl-formamide at 20℃; for 8h; Electrochemical reaction; regioselective reaction;
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