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[ CAS No. 512822-27-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 512822-27-4
Chemical Structure| 512822-27-4
Structure of 512822-27-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 512822-27-4 ]

CAS No. :512822-27-4 MDL No. :MFCD09997838
Formula : C13H21NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YEKYAQUJESJBFI-UHFFFAOYSA-N
M.W : 239.31 Pubchem ID :45790088
Synonyms :

Calculated chemistry of [ 512822-27-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.1
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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.92 mg/ml ; 0.00802 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.78 mg/ml ; 0.00745 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.77
Solubility : 4.07 mg/ml ; 0.017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.74

Safety of [ 512822-27-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312-P302+P352-P305+P351+P338-P321-P330-P332+P313-P362-P501 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 512822-27-4 ]

* 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 [ 512822-27-4 ]
  • Downstream synthetic route of [ 512822-27-4 ]

[ 512822-27-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 24424-99-5 ]
  • [ 72761-60-5 ]
  • [ 512822-27-4 ]
YieldReaction ConditionsOperation in experiment
93% With triethylamine In tetrahydrofuran at 15 - 20℃; 9-Aza-bicyclo[3.3.1]nonan-3-one hydrochloric acid salt (12.0 g, 68.3 mmol) was suspended in THF (200 ml) and thethylamin (27.6 g, 273 mmol) was added. Di-tert-butyl-dicarbonate (15.6 g, 71.7 mmol) solved in THF (50 ml) was added dropwise, below 15°C during 15 minutes. The mixture was allowed to stir at room- temperature for 1 h. Water was added and extracted with diethylether (200 ml). The organic phase was washed with water (2 x 100 ml). The organic phase was filtered through a short silica gel column. Yield 15.24 g (93percent).
Reference: [1] Patent: WO2009/98209, 2009, A1, . Location in patent: Page/Page column 16
  • 2
  • [ 24424-99-5 ]
  • [ 512822-27-4 ]
Reference: [1] Patent: WO2006/97292, 2006, A1, . Location in patent: Page/Page column 36-37
[2] Patent: WO2006/97292, 2006, A1, . Location in patent: Page/Page column 38-39
  • 3
  • [ 24424-99-5 ]
  • [ 4390-39-0 ]
  • [ 512822-27-4 ]
Reference: [1] Patent: WO2006/92268, 2006, A1, . Location in patent: Page/Page column 28
  • 4
  • [ 24424-99-5 ]
  • [ 6164-62-1 ]
  • [ 512822-27-4 ]
Reference: [1] Patent: WO2006/97293, 2006, A2, . Location in patent: Page/Page column 38-39
  • 5
  • [ 24424-99-5 ]
  • [ 512822-27-4 ]
Reference: [1] Patent: WO2006/97293, 2006, A2, . Location in patent: Page/Page column 40-41
  • 6
  • [ 552-70-5 ]
  • [ 512822-27-4 ]
Reference: [1] Patent: WO2009/98209, 2009, A1,
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