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[ CAS No. 116026-95-0 ] {[proInfo.proName]}

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Chemical Structure| 116026-95-0
Chemical Structure| 116026-95-0
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Product Details of [ 116026-95-0 ]

CAS No. :116026-95-0 MDL No. :MFCD02683209
Formula : C11H14N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YLKONQAWPOHLPX-UHFFFAOYSA-N
M.W : 222.24 Pubchem ID :14177126
Synonyms :

Calculated chemistry of [ 116026-95-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.87
TPSA : 68.29 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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.91 mg/ml ; 0.00858 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.754 mg/ml ; 0.00339 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.26 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 116026-95-0 ]

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

Application In Synthesis of [ 116026-95-0 ]

* 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.

  • Upstream synthesis route of [ 116026-95-0 ]
  • Downstream synthetic route of [ 116026-95-0 ]

[ 116026-95-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2591-86-8 ]
  • [ 116026-95-0 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With n-butyllithium In tetrahydrofuran; pentane at -78 - -20℃; for 1.75 h;
Stage #2: at -15 - 20℃;
A solution of tert-butyl pyridin-3-ylcarbamate (17.7 g, 91.1 mmol) in THF (300 mL) was cooled to -78 0C and treated with 1.70 M te^butyllithium in pentane (129 mL). Upon completion of the addition, the reaction was stirred at -78 0C for an additional 15 min and then at -20 0C for 1.5 h. 1-piperidinecarboxaldehyde (30.4 mL, 0.273 mol) was added while the temperature was maintained below at -15 0C, and then the mixture was allowed to stir at room temperature overnight. The solution was cooled to 0 0C and was quenched by the addition of 1 M HCl to bring the pH to 2. Solid Na2CO3 was then added to adjust the pH to 7. The solution was extracted with ethyl acetate three times, and the combined organic solutions were washed with water (3x) and brine. The organic layer was dried, filtered, and volatiles evaporated. The residue was purified by silica gel chromatography (50percent ethyl EPO <DP n="106"/>acetate/hexanes) to give the desired product as a yellow solid (12.2 g, 60percent). LCMS for CnH15N2O3 (M+H)+: m/z = 223.1.
Reference: [1] Patent: WO2007/38215, 2007, A1, . Location in patent: Page/Page column 104-105
  • 2
  • [ 2591-86-8 ]
  • [ 56700-70-0 ]
  • [ 116026-95-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 11, p. 2136 - 2145
  • 3
  • [ 7647-01-0 ]
  • [ 7732-18-5 ]
  • [ 116026-95-0 ]
Reference: [1] Patent: WO2005/113552, 2005, A1, . Location in patent: Page/Page column 21-22
  • 4
  • [ 594-19-4 ]
  • [ 56700-70-0 ]
  • [ 116026-95-0 ]
Reference: [1] Patent: US6479512, 2002, B1,
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