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[ CAS No. 160357-94-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 160357-94-8
Chemical Structure| 160357-94-8
Chemical Structure| 160357-94-8
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Product Details of [ 160357-94-8 ]

CAS No. :160357-94-8 MDL No. :MFCD03412449
Formula : C7H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :NLHBHVGPMMXWIM-UHFFFAOYSA-N
M.W : 142.20 Pubchem ID :4962477
Synonyms :

Calculated chemistry of [ 160357-94-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.37
TPSA : 46.33 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) : -7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : -0.66
Log Po/w (WLOGP) : -0.42
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : 0.07
Consensus Log Po/w : 0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.24
Solubility : 81.9 mg/ml ; 0.576 mol/l
Class : Very soluble
Log S (Ali) : 0.16
Solubility : 206.0 mg/ml ; 1.45 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.33
Solubility : 67.1 mg/ml ; 0.472 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 160357-94-8 ]

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

Application In Synthesis of [ 160357-94-8 ]

* 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 [ 160357-94-8 ]
  • Downstream synthetic route of [ 160357-94-8 ]

[ 160357-94-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 135581-16-7 ]
  • [ 160357-94-8 ]
YieldReaction ConditionsOperation in experiment
10% With hydrogen In ethanol for 16 h; Example 307; 1 -(4-Amino-piperidin-1 -vl)-ethanone:; 1-Acetyl-piperidin-4-one (10 gm (70 mmol)) was dissolved in 200 ml ethanol and treated with 10 gm (143 mmol) hydroxylamine hydrochloride and 10 ml pyridine. The reaction mixture was heated to 70 °Cfor 1.5 hr. The solvent was removed and the residue was treated with water and cooled to 0 °C. The resulting slurry was filtered and dried under vacuum to afford 6.5 gm 1-Acetyl-piperidin-4-one oxime as a white solid (59 percent). The oxime (2.0 gm (12 mmol)) in a Parr bottle was dissolved in 50 ml of ethanol and treated with 0.2 gm of Raney nickel which had been washed several times with water. The reaction was placed in to Parr apparatus and hydrogenated under 50 psi hydrogen pressure for 16 hours. The mixture was carefully filtered and the filtrate was evaporated in vacuo to afford 1.7 gm (100 percent) of the desired amine as a green solid. GC Mass spectrum m/z =142
Reference: [1] Patent: WO2004/110996, 2004, A1, . Location in patent: Page/Page column 102
[2] Patent: US2008/227780, 2008, A1, . Location in patent: Page/Page column 55
  • 2
  • [ 283167-28-2 ]
  • [ 160357-94-8 ]
YieldReaction ConditionsOperation in experiment
2.2 g With hydrogenchloride In 1,4-dioxane at 20℃; for 5 h; To a stirred suspension of ie f-butyl (1 -acetylpiperidin-4-yl) carbamate (6.61 g, 27.310 mmol) in dioxane (10 ml) was added 2.5 N HCI in dioxane (20 ml) at room temperature and the resulting reaction mixture was stirred at room temperature for 5 h. The resulting reaction mixture was concentrated under reduced pressure yielding 1 -(4-aminopiperidin-1 -yl) ethanone (2.20 g, 15.490 mmol) which was used in the next step without further purification. LCMS: Method B, 0.624 min, MS: ES+ 143.4 (M+1 ).
Reference: [1] Patent: US2008/227780, 2008, A1, . Location in patent: Page/Page column 53-54
[2] Patent: WO2018/167276, 2018, A1, . Location in patent: Paragraph 00146; 00148
  • 3
  • [ 577778-36-0 ]
  • [ 160357-94-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 14, p. 2303 - 2306
  • 4
  • [ 32161-06-1 ]
  • [ 160357-94-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 14, p. 2303 - 2306
  • 5
  • [ 73874-95-0 ]
  • [ 160357-94-8 ]
Reference: [1] Patent: WO2018/167276, 2018, A1,
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