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[ CAS No. 40216-82-8 ] {[proInfo.proName]}

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Chemical Structure| 40216-82-8
Chemical Structure| 40216-82-8
Structure of 40216-82-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40216-82-8 ]

CAS No. :40216-82-8 MDL No. :MFCD00190977
Formula : C6H16Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SNFZNVWAQDVFAK-XRIGFGBMSA-N
M.W : 219.11 Pubchem ID :14273060
Synonyms :
Chemical Name :H-Orn-OMe.2HCl

Calculated chemistry of [ 40216-82-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.59
TPSA : 78.34 ?2

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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -0.57
Consensus Log Po/w : 0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 12.1 mg/ml ; 0.0551 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 3.17 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.48
Solubility : 72.6 mg/ml ; 0.331 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 40216-82-8 ]

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 [ 40216-82-8 ]

* 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 [ 40216-82-8 ]

[ 40216-82-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 40216-82-8 ]
  • [ 42538-31-8 ]
YieldReaction ConditionsOperation in experiment
131.2 g
Stage #1: With sodium methylate In methanol at 0 - 20℃; for 2 h; Inert atmosphere
Stage #2: With hydrogenchloride In methanol		 L-Ornithine hydrochloride (180 g, 1.07 mol) dissolvedin MeOH (1800 mL) was stirred for 30 min at 0 C under Ar. Thionyl chloride (160 mL, 2.19 mol) wasadded dropwise over 40 min at 0 C. The solution was stirred for 30 min at 0 C and refluxed for 6 h, andthen solvent was removed in vacuo to give methyl L-ornithinate dihydrochloride (232.1 g). MethylL-ornithinate dihydrochloride (223 g, 1.02 mol) dissolved in MeOH (2500 mL) was stirred at 0 C underAr. NaOMe (116 g, 2.15 mol) was added, and the solution was stirred for 2 h at room temperature. Afterremoval of the solvent in vacuo, the residue dissolved in Et2O (600 mL) was stirred at room temperature.After filtration through celite, the solvent was removed in vacuo. The residue was dissolved in MeOH(400 mL), and then MeOH saturated with HCl (100 mL) was added to give the crude product.Recrystallization from MeOH-isopropyl alcohol (1:1) provided (S)-3-aminopiperidin-2-one hydrochloride(2: 131.2 g, yield 86percent)
Reference： [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1987, p. 1127 - 1132
[2] Chemistry Letters, 1981, p. 1691 - 1694
[3] Organic Process Research and Development, 2005, vol. 9, # 5, p. 570 - 576
[4] Heterocycles, 2017, vol. 94, # 5, p. 964 - 978
  • 2
  • [ 24424-99-5 ]
  • [ 40216-82-8 ]
  • [ 92235-39-7 ]
Reference： [1] Patent: WO2004/22536, 2004, A1, . Location in patent: Page 49-50
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