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[ CAS No. 138007-24-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 138007-24-6
Chemical Structure| 138007-24-6
Chemical Structure| 138007-24-6
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Product Details of [ 138007-24-6 ]

CAS No. :138007-24-6 MDL No. :MFCD02684429
Formula : C10H19NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FUYBPBOHNIHCHM-UHFFFAOYSA-N
M.W : 185.26 Pubchem ID :1512676
Synonyms :

Calculated chemistry of [ 138007-24-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.11
TPSA : 38.33 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 5.82 mg/ml ; 0.0314 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 5.48 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.9 mg/ml ; 0.0102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 138007-24-6 ]

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 [ 138007-24-6 ]

* 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 [ 138007-24-6 ]
  • Downstream synthetic route of [ 138007-24-6 ]

[ 138007-24-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 882738-24-1 ]
  • [ 138007-24-6 ]
YieldReaction ConditionsOperation in experiment
91% With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; [0510] To a 3 L flask under nitrogen was charged Pd on C,wet, Degussa (10percent Pd, 50percent water) (8.120 g, 76.30 mmol)then EtOAc (1.706 L). The mixture was degassed viaN2/vacuum cycles (3x), then a solution of 1-benzyl-4-tertbutylpiperidine- ,4-dicarboxylate 21 (243 .7 g, 7 63.0 mmol)in EtOAc (243.7 mL) was added. Mixture was stirred under ahydrogen atmosphere overnight. Hydrogen was replenishedand mixture was stirred for a further 3.5 hr. Methanol ( 60 mL)was added to aid dissolution of precipitate then filteredthrough celite, washing through with methanol. Filtrate concentratedin vacuo to leave a brown oil with a slight suspensionofawhite solid, 138.6 g. Solid removed by filtration, andwashed with minimal EtOAc. Filtrate was concentrated invacuo to leave desired product as a light brown oil (129 g,91 percent). 1H NMR (500 MHz, DMSO-d6) o2.88 (dt, 2H), 2.44(td, 2H), 2.23 (tt, lH), 1.69-1.64 (m, 2H) and 1.41-1.33 (m,11H).
76% With hydrogen In ethyl acetate at 20℃; for 8 h; To a solution of 1-benzyl 4-feτt-butyl piperidine-l,4-dicarboxylate in EtOAc (0.1 M), a catalytic amount of Pd/C (5 percent) was added and the atmosphere in the reaction vessel charged with H2 (1 atmosphere). The reaction mixture was stirred vigorously at RT for 8 h. The solution was filtered and the filtrate concentrated in vacuo to afford the title compound (76 percent); MS (ES+) m/z 186(M+H)+
Reference: [1] Patent: US2015/158872, 2015, A1, . Location in patent: Paragraph 0508; 0510
[2] Patent: WO2006/38039, 2006, A1, . Location in patent: Page/Page column 17; 29
[3] Patent: WO2015/65866, 2015, A1, . Location in patent: Page/Page column 32
  • 2
  • [ 480068-01-7 ]
  • [ 138007-24-6 ]
Reference: [1] Analytical Chemistry, 2002, vol. 74, # 24, p. 6397 - 6401
  • 3
  • [ 498-94-2 ]
  • [ 115-11-7 ]
  • [ 138007-24-6 ]
Reference: [1] Patent: US2010/317767, 2010, A1, . Location in patent: Page/Page column 15
  • 4
  • [ 498-94-2 ]
  • [ 138007-24-6 ]
Reference: [1] Analytical Chemistry, 2002, vol. 74, # 24, p. 6397 - 6401
  • 5
  • [ 126501-70-0 ]
  • [ 138007-24-6 ]
Reference: [1] Analytical Chemistry, 2002, vol. 74, # 24, p. 6397 - 6401
  • 6
  • [ 10314-98-4 ]
  • [ 138007-24-6 ]
Reference: [1] Patent: WO2015/65866, 2015, A1,
[2] Patent: US2015/158872, 2015, A1,
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