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[ CAS No. 157791-21-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 157791-21-4
Chemical Structure| 157791-21-4
Chemical Structure| 157791-21-4
Structure of 157791-21-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 157791-21-4 ]

CAS No. :157791-21-4 MDL No. :MFCD16294692
Formula : C6H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZPELJYYPPKJKBE-ZCFIWIBFSA-N
M.W : 131.17 Pubchem ID :10261123
Synonyms :

Calculated chemistry of [ 157791-21-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.73
TPSA : 30.49 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) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : -0.66
Log Po/w (WLOGP) : -0.76
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : 0.82
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) : -0.11
Solubility : 103.0 mg/ml ; 0.784 mol/l
Class : Very soluble
Log S (Ali) : 0.49
Solubility : 409.0 mg/ml ; 3.11 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.05
Solubility : 11.8 mg/ml ; 0.0897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 157791-21-4 ]

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

Application In Synthesis of [ 157791-21-4 ]

* 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 [ 157791-21-4 ]

[ 157791-21-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 107-35-7 ]
  • [ 64491-70-9 ]
  • [ 157791-21-4 ]
YieldReaction ConditionsOperation in experiment
10% With sodium hydroxide In methanol at 50℃; for 21.25 h; Synthesis 15-1 -A; (f?)-2-(Methoxymethyl)morpholine; A solution of (R)-(~) glycidylmethylether (0.800 g, 10.66 mmol) in methanol (11 mL) was added dropwise to a solution of 2-aminoethanesulfonic acid (6.440 g, 53.3 mmol) in 40percent aqueous sodium hydroxide (11 mL) at 5O0C. After stirring for 75 minutes, further 40percent aqueous sodium hydroxide (19 mL) was added and the reaction mixture was stirred for 20 hours at 5O0C. The solution was cooled to room temperature and diluted with water (76 mL). The aqueous phase was extracted with ethyl acetate (3 x 75 mL). The combined organic phases were dried (Na2SO4). The solvent was removed in vacuo and <n="108"/>the crude mixture was purified by flash chromatography on silica, eluting with ethyl acetate-hexane (2:8), to give the title compound as a colourless oil (0.121 g, 10percent).1H NMR (500 MHz1 (CD3)2CO) 2.47 (1 H, dd, J = 10.4, 1.9), 2.70-2.72 (1H, m), 2.84 (1 H1 dd, J = 11.9, 2.2), 3.22-3.25 (2H, m), 3.27 (3H, s), 3.29-3.34 (4H, m), 3.45-3.53 (2H, m), 3.73 (1H, dt, J = 11.0, 2.5).
Reference: [1] Patent: WO2008/75007, 2008, A1, . Location in patent: Page/Page column 106-107
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