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[ CAS No. 140927-13-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 140927-13-5
Chemical Structure| 140927-13-5
Chemical Structure| 140927-13-5
Structure of 140927-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 140927-13-5 ]

CAS No. :140927-13-5 MDL No. :MFCD17976821
Formula : C14H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GKBNRJQNBQXKON-UHFFFAOYSA-N
M.W : 245.27 Pubchem ID :15669551
Synonyms :

Calculated chemistry of [ 140927-13-5 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.51
TPSA : 46.61 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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.66 mg/ml ; 0.00678 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 3.16 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.294 mg/ml ; 0.0012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.58

Safety of [ 140927-13-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 140927-13-5 ]

* 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 [ 140927-13-5 ]
  • Downstream synthetic route of [ 140927-13-5 ]

[ 140927-13-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1217190-38-9 ]
  • [ 140927-13-5 ]
YieldReaction ConditionsOperation in experiment
80% With Jones reagent In acetone at 0℃; for 3 h; Intermediate I-42 (Benzyl 5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate)Intermediate I-41 (9.7 g, 39 mmol, 1.0 eq) was dissolved in acetone (400 mL) and cooled to 0° C. Jones reagent (18 mL, 47 mmol, 1.2 eq) [prepared from chromium trioxide (26.7 g), concentrated sulfuric acid (27.3 mL) and water (80 mL)] was added drop wise, and the reaction mixture was stirred for 3 hours. Excess chromic acid was removed by drop wise addition of propan-2-ol ; the solution was basified with sodium hydroxide (3.0 M in water), and the solvent was removed by evaporation. The residue was dissolved in water, and the crude reaction product was extracted with dichloromethane. The combined organic layers were dried over anhydrous MgSO4, the solids were removed by filtration and the filtrate was concentrated by evaporation. The crude reaction product was purified by silica gel chromatography to give intermediate I-42 (7.6 g, 80percent). MS (ESI): m/z 246 (M+H+).
Reference: [1] Patent: US2011/65694, 2011, A1, . Location in patent: Page/Page column 66
  • 2
  • [ 140927-12-4 ]
  • [ 140927-13-5 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 19, p. 2372 - 2379
  • 3
  • [ 140927-07-7 ]
  • [ 140927-13-5 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 19, p. 2372 - 2379
[2] Patent: US2011/65694, 2011, A1,
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