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[ CAS No. 138377-80-7 ] {[proInfo.proName]}

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Chemical Structure| 138377-80-7
Chemical Structure| 138377-80-7
Structure of 138377-80-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 138377-80-7 ]

CAS No. :138377-80-7 MDL No. :MFCD09028970
Formula : C5H11ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :NLAYLURYAOXTTE-UHFFFAOYSA-N
M.W : 150.61 Pubchem ID :19795138
Synonyms :

Calculated chemistry of [ 138377-80-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.62
TPSA : 55.12 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.05
Log Po/w (WLOGP) : -0.36
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : 0.13
Consensus Log Po/w : -0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.74
Solubility : 27.3 mg/ml ; 0.181 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 33.2 mg/ml ; 0.22 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.56
Solubility : 41.3 mg/ml ; 0.274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 138377-80-7 ]

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 [ 138377-80-7 ]

* 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 [ 138377-80-7 ]
  • Downstream synthetic route of [ 138377-80-7 ]

[ 138377-80-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 138377-80-7 ]
  • [ 1892-22-4 ]
Reference: [1] Patent: WO2005/75439, 2005, A1, . Location in patent: Page/Page column 129
[2] Patent: WO2013/18929, 2013, A1, . Location in patent: Paragraph 0748
  • 2
  • [ 24424-99-5 ]
  • [ 138377-80-7 ]
  • [ 99780-98-0 ]
YieldReaction ConditionsOperation in experiment
3.41 g With triethylamine In tetrahydrofuran at 20℃; To a solution of 3-aminopiperidin-2-one hydrochloride (3.49 g) and triethylamine (6.20 mL) in THF (50 mL) was added di-tert-butyl bicarbonate (6.07 g) at room temperature. The reaction mixture was stirred at room temperature overnight, water was added, and the mixture was extracted with ethyl acetate. The organic layer was separated, washed with water, dried over magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (3.41 g) .XH NMR (300 MHz, DMSO-d6) δ 1.38 (9H, s) , 1.53-2.03 (4H, m) , 3.09 (2H, brs), 3.68-3.91 (1H, m) , 6.83 (1H, d, J = 8.1 Hz), 7.48 (1H, brs) .
Reference: [1] Organic Letters, 2017, vol. 19, # 3, p. 628 - 631
[2] Patent: WO2013/18929, 2013, A1, . Location in patent: Paragraph 0789
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