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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation 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). |
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