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[ CAS No. 297172-16-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 297172-16-8
Chemical Structure| 297172-16-8
Chemical Structure| 297172-16-8
Structure of 297172-16-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 297172-16-8 ]

CAS No. :297172-16-8 MDL No. :MFCD09991910
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :XZYORTYWJFJBDE-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :22507737
Synonyms :

Calculated chemistry of [ 297172-16-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.27
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : -0.01
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.73
Solubility : 23.9 mg/ml ; 0.185 mol/l
Class : Very soluble
Log S (Ali) : -0.49
Solubility : 42.0 mg/ml ; 0.325 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.49
Solubility : 4.21 mg/ml ; 0.0326 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 297172-16-8 ]

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 [ 297172-16-8 ]

* 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 [ 297172-16-8 ]
  • Downstream synthetic route of [ 297172-16-8 ]

[ 297172-16-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 878167-03-4 ]
  • [ 297172-16-8 ]
YieldReaction ConditionsOperation in experiment
76% With hydrogen; ammonium formate In methanol for 18 h; Step 3: (4-methylpiperidin-4-yl)methanolTo a solution of (l-benzyl-4-methylpiperidin-4-yl)methanol (2.7 g, 12 mmol) in methanol (34 mL) was added ammonium formate (8.6 g, 135 mmol) followed by palladium on carbon (10percent w/w, 3.6 g, 1.7 mmol). The reaction mixture was stirred for 18 hours under a balloon of hydrogen, then degassed, flushed with nitrogen, and filtered over a pad of celite. The solvent was removed in vacuo and the resulting residue was purified by flash chromatography (silica, 40 g, ISCO, 0-20percent methanol in methylene chloride) to afford the title compound as a colorless oil, which was used in the next step without any further purification (1.2 g, 76percent).
Reference: [1] Patent: WO2011/73263, 2011, A1, . Location in patent: Page/Page column 147
[2] Patent: WO2006/23852, 2006, A2, . Location in patent: Page/Page column 82-84
[3] Patent: WO2006/58303, 2006, A2, . Location in patent: Page/Page column 69
[4] Patent: US2008/15179, 2008, A1, . Location in patent: Page/Page column 120
[5] Patent: WO2007/100670, 2007, A1, . Location in patent: Page/Page column 45-46
  • 2
  • [ 103039-88-9 ]
  • [ 297172-16-8 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 2, p. 244 - 248
[2] Patent: WO2013/96744, 2013, A1, . Location in patent: Page/Page column 197
  • 3
  • [ 1312755-92-2 ]
  • [ 297172-16-8 ]
Reference: [1] Patent: WO2011/73263, 2011, A1,
  • 4
  • [ 1312756-36-7 ]
  • [ 297172-16-8 ]
Reference: [1] Patent: WO2011/73263, 2011, A1,
  • 5
  • [ 189442-87-3 ]
  • [ 297172-16-8 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 2, p. 244 - 248
[2] Patent: WO2013/96744, 2013, A1,
  • 6
  • [ 765962-24-1 ]
  • [ 297172-16-8 ]
Reference: [1] Patent: WO2007/100670, 2007, A1,
  • 7
  • [ 142851-03-4 ]
  • [ 297172-16-8 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 2, p. 244 - 248
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