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[ CAS No. 141943-04-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 141943-04-6
Chemical Structure| 141943-04-6
Chemical Structure| 141943-04-6
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Product Details of [ 141943-04-6 ]

CAS No. :141943-04-6 MDL No. :MFCD03086172
Formula : C13H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HGCSHWVOIUCAJN-UHFFFAOYSA-N
M.W : 219.28 Pubchem ID :16244010
Synonyms :

Calculated chemistry of [ 141943-04-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.72
TPSA : 40.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : -0.5
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.96
Solubility : 23.8 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (Ali) : 0.12
Solubility : 287.0 mg/ml ; 1.31 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.461 mg/ml ; 0.0021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 141943-04-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 141943-04-6 ]

* 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.

  • Upstream synthesis route of [ 141943-04-6 ]
  • Downstream synthetic route of [ 141943-04-6 ]

[ 141943-04-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 141943-03-5 ]
  • [ 141943-04-6 ]
  • [ 498-95-3 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 17, p. 2299 - 2302
  • 2
  • [ 72551-53-2 ]
  • [ 141943-04-6 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydroxide In tetrahydrofuran; 1,4-dioxane; water at 20℃; A 4N-aqueous sodium hydroxide solution (15 ml) was added to a solution of ethyl 1-benzyl-3-piperidinecarboxylate (7.00 g, 28.3 mmol) in a mixture of tetrahydrofuran (30 ml) and 1,4-dioxane (30 ml), and the resulting mixture was stirred at room temperature for 4 hours. After a 4N-aqueous sodium hydroxide solution (15 ml) was added again, the resulting mixture was stirred overnight at room temperature. After completion of the reaction, the reaction solution was neutralized by the addition of 2N-hydrochloric acid (15 ml) under ice-cooling and the resulting mixture was subjected to azeotropic concentration with toluene. The residue was suspended in ethanol, followed by filtration, and the filtrate was concentrated to obtain 1-benzyl-3-piperidinecarboxylic acid (6.3 g, 100percent).
Reference: [1] Patent: EP1403255, 2004, A1, . Location in patent: Page 66
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 25, p. 5512 - 5532
[3] Patent: WO2008/55959, 2008, A1, . Location in patent: Page/Page column 65
  • 3
  • [ 141943-03-5 ]
  • [ 141943-04-6 ]
  • [ 498-95-3 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 17, p. 2299 - 2302
  • 4
  • [ 71962-74-8 ]
  • [ 141943-04-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 25, p. 5512 - 5532
[2] Patent: EP1403255, 2004, A1,
  • 5
  • [ 100-44-7 ]
  • [ 498-95-3 ]
  • [ 141943-04-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 1, p. 350 - 364
  • 6
  • [ 100-44-7 ]
  • [ 141943-04-6 ]
Reference: [1] Patent: EP1403255, 2004, A1,
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