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[ CAS No. 350595-57-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 350595-57-2
Chemical Structure| 350595-57-2
Chemical Structure| 350595-57-2
Structure of 350595-57-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 350595-57-2 ]

CAS No. :350595-57-2 MDL No. :MFCD03840369
Formula : C5H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :SFWWGMKXCYLZEG-YFKPBYRVSA-N
M.W : 101.15 Pubchem ID :12012220
Synonyms :

Calculated chemistry of [ 350595-57-2 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.84
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : -0.14
Log Po/w (WLOGP) : -0.39
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.38
Solubility : 42.3 mg/ml ; 0.418 mol/l
Class : Very soluble
Log S (Ali) : 0.15
Solubility : 142.0 mg/ml ; 1.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.86
Solubility : 13.9 mg/ml ; 0.138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 350595-57-2 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2734
Hazard Statements:H314-H226 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 350595-57-2 ]

* 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 [ 350595-57-2 ]
  • Downstream synthetic route of [ 350595-57-2 ]

[ 350595-57-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 119844-66-5 ]
  • [ 350595-57-2 ]
YieldReaction ConditionsOperation in experiment
71% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; Inert atmosphere Step-4: Synthesis of (S)-3-methyImorpholine (117): Lithium aluminum hydride (87 gm; 3.0 eq) was suspended in dry THF ( 1500 ml) in three necked RBF at 0°C under nitrogen. Compound (4) (88 gm) dissolved in dry THF (500 ml) and added drop wise at same temperature. The reaction mixture warm to room temp and stirred over night. Reaction mixture quenched with water ( 100 ml), 2N-NaOH (200 ml), and H20 (300 ml) (fisher workup) and stirred for 30 minute. Added 2percent MeOH/DCM ( 1000 ml) and stirred for additional 1.0 Hr. Crude mixture filter on celite pad and filtrate was dried with anhydrous Na2S04 and finally concentrated on rotavapour at low water bath temperature (20-25°C) yield the final product. (55 gm; 7 1 percent). '
71% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 16 h; General procedure: LAH (2 equiv.) in THF (100 mL) was cooled to 0oC inan ice bath under nitrogen. A solution of 4 (1 equiv.) in THF (20 mL) was added dropwise, and the resulting solution was stirred at RT for 16 hrs. The reaction mixture was cooled to 0oC andcarefully quenched with water (2 mL), 2 N NaOH (2 mL) and water (8 mL). The resulting slurrywas stirred at RT for 1 h and filtered through Celite. The filter cake was washed with ethylacetate and discarded. The filtrate was dried (Na2SO4), separated and concentrated to afford 5 asa colorless oil.
14 g With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 2.5 h; Inert atmosphere In the reaction flask,THF (90 mL) was added first,Through the argon gas for inert gas protection,The temperature drops to 0 ° C,Lithium aluminum hydride (21.5 g, 0.51 mol) was added,And then slowly (S) -3 methylmorpholinone (23 g, 0.2 mol) was added dropwise,Control the reaction temperature is 0 ,About 2.5h drops finished,Drip reaction 10min sampling TLC monitoring,Raw material reaction is complete,The reaction solution was slowly poured into ice water (100 mL), MTBE (100 mL) was added,Gently stirring after standing for 10min,The upper organic phase was separated and washed twice with water (25 mL)And finally washed once with saturated sodium chloride solution (25 mL)Anhydrous MgSO4 (20g) dried and filtered,The filtrate was evaporated to give 14 g of (S) -3-methylmorpholine.
Reference: [1] Patent: WO2014/16849, 2014, A2, . Location in patent: Page/Page column 126; 127; 128
[2] Synthesis (Germany), 2014, vol. 46,
[3] Patent: US2008/255114, 2008, A1, . Location in patent: Page/Page column 17
[4] Patent: EP1785418, 2007, A1, . Location in patent: Page/Page column 148
[5] Patent: CN106749081, 2017, A, . Location in patent: Paragraph 0016; 0017; 0018; 0019; 0020; 0021
  • 2
  • [ 120800-91-1 ]
  • [ 350595-57-2 ]
Reference: [1] Patent: US2003/130264, 2003, A1,
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1871 - 1895
[3] Patent: US2002/65279, 2002, A1,
  • 3
  • [ 94193-79-0 ]
  • [ 350595-57-2 ]
Reference: [1] Patent: WO2014/16849, 2014, A2,
[2] Synthesis (Germany), 2014, vol. 46,
  • 4
  • [ 119128-21-1 ]
  • [ 350595-57-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1871 - 1895
  • 5
  • [ 122116-12-5 ]
  • [ 350595-57-2 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 8696 - 8709
  • 6
  • [ 634926-63-9 ]
  • [ 350595-57-2 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 8696 - 8709
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