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[ CAS No. 119844-67-6 ] {[proInfo.proName]}

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Chemical Structure| 119844-67-6
Chemical Structure| 119844-67-6
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Product Details of [ 119844-67-6 ]

CAS No. :119844-67-6 MDL No. :MFCD12031299
Formula : C5H9NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WWPWUBHXXRVWJK-SCSAIBSYSA-N
M.W : 115.13 Pubchem ID :12400352
Synonyms :

Calculated chemistry of [ 119844-67-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.04
TPSA : 38.33 ?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) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : -0.37
Log Po/w (WLOGP) : -0.86
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.32
Solubility : 55.0 mg/ml ; 0.478 mol/l
Class : Very soluble
Log S (Ali) : 0.03
Solubility : 123.0 mg/ml ; 1.07 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.77
Solubility : 19.5 mg/ml ; 0.169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 119844-67-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 119844-67-6 ]

* 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 [ 119844-67-6 ]

[ 119844-67-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1057322-63-0 ]
  • [ 119844-67-6 ]
Reference： [1] Journal of Agricultural and Food Chemistry, 2001, vol. 49, # 1, p. 138 - 141
[2] Patent: WO2011/90911, 2011, A1, . Location in patent: Page/Page column 49
[3] Synthesis (Germany), 2014, vol. 46,
  • 2
  • [ 35320-23-1 ]
  • [ 542-58-5 ]
  • [ 119844-67-6 ]
YieldReaction ConditionsOperation in experiment
26%
Stage #1: With sodium hydride In tetrahydrofuran at 20℃; for 0.583333 h;
Stage #2: at 20℃; for 18 h; Heating / reflux		 1) (5R)-5-Methyl-3-morpholinone Sodium hydride (55percent, 0.820 g) was added to a solution of (2R)-2-amino-1-propanol (1.33 mL) in tetrahydrofuran (200 mL) at room temperature, and the resultant mixture was stirred for 35 minutes. Chloroethyl acetate (1.80 mL) was added to the reaction solution over 5 minutes at room temperature, and the mixture was stirred for 25 minutes, and then heated to reflux for 17.5 hours. After air cooling, the reaction solution was filtered, and a residue obtained by evaporating the solvent of the filtrate under reduced pressure was purified by silica gel column chromatography (ethyl acetate-n-hexane), to obtain a crude product of (5R)-5-methyl-3-morpholinone (0.520 g, 26percent) as an oily product.
Reference： [1] Patent: EP1785418, 2007, A1, . Location in patent: Page/Page column 149
  • 3
  • [ 35320-23-1 ]
  • [ 105-39-5 ]
  • [ 119844-67-6 ]
Reference： [1] ACS Combinatorial Science, 2016, vol. 18, # 9, p. 569 - 574
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