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[ CAS No. 934536-10-4 ] {[proInfo.proName]}

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Chemical Structure| 934536-10-4
Chemical Structure| 934536-10-4
Structure of 934536-10-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 934536-10-4 ]

CAS No. :934536-10-4 MDL No. :MFCD10566556
Formula : C10H19FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZQRYPCAUVKVMLZ-UHFFFAOYSA-N
M.W : 218.27 Pubchem ID :21948952
Synonyms :

Calculated chemistry of [ 934536-10-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.35
TPSA : 55.56 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 7.12 mg/ml ; 0.0326 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 6.48 mg/ml ; 0.0297 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.97
Solubility : 23.3 mg/ml ; 0.107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.22

Safety of [ 934536-10-4 ]

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 [ 934536-10-4 ]

* 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 [ 934536-10-4 ]
  • Downstream synthetic route of [ 934536-10-4 ]

[ 934536-10-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 211108-50-8 ]
  • [ 934536-10-4 ]
YieldReaction ConditionsOperation in experiment
98% With ammonium acetate; sodium cyanoborohydride In methanol at 20℃; for 18 h; Inert atmosphere tert-Butyl 4-amino-3-fluoropiperidine-1-carboxylate
At room temperature, to a solution of tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate (5.10 g, 23.02 mmol) in methanol (100 mL) were added ammonium acetate (12.51 g, 162.29 mmol) and sodium cyanoborohydride (1.90 g, 29.92 mmol) in sequence.
The resulting solution was stirred for 18 h at room temperature and then treated with sodium carbonate (50 mL, 1percent).
The resulting mixture was extracted with ethyl acetate (100 mL*3) and the organic layers were combined, dried over anhydrous sodium sulfate and concentrated under reduced pressure to yield tert-butyl 4-amino-3-fluoropiperidine-1-carboxylate as yellow solid (4.9 g, 98percent).
Reference: [1] Patent: US2016/376283, 2016, A1, . Location in patent: Paragraph 0428; 0429
[2] Patent: US2015/51209, 2015, A1,
[3] Patent: WO2015/22662, 2015, A1,
  • 2
  • [ 211108-48-4 ]
  • [ 934536-10-4 ]
Reference: [1] Patent: WO2005/90330, 2005, A1, . Location in patent: Page/Page column 78-79
[2] Patent: US2015/51209, 2015, A1,
[3] Patent: WO2015/22662, 2015, A1,
  • 3
  • [ 934536-09-1 ]
  • [ 934536-10-4 ]
Reference: [1] Patent: US2010/324030, 2010, A1, . Location in patent: Page/Page column 22
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 24, p. 7416 - 7420
  • 4
  • [ 110-86-1 ]
  • [ 934536-10-4 ]
Reference: [1] Patent: US9409884, 2016, B2,
  • 5
  • [ 79099-07-3 ]
  • [ 934536-10-4 ]
Reference: [1] Patent: US2015/51209, 2015, A1,
[2] Patent: WO2015/22662, 2015, A1,
  • 6
  • [ 373604-28-5 ]
  • [ 934536-10-4 ]
Reference: [1] Patent: US2015/51209, 2015, A1,
[2] Patent: WO2015/22662, 2015, A1,
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