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CAS No. : | 1892-22-4 | MDL No. : | MFCD09028970 |
Formula : | C5H10N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YCCMTCQQDULIFE-UHFFFAOYSA-N |
M.W : | 114.15 | Pubchem ID : | 5200225 |
Synonyms : |
Cyclo-ornithine
|
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 : | 2.0 |
Molar Refractivity : | 33.66 |
TPSA : | 55.12 Ų |
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) : | -7.6 cm/s |
Log Po/w (iLOGP) : | 1.0 |
Log Po/w (XLOGP3) : | -0.85 |
Log Po/w (WLOGP) : | -1.16 |
Log Po/w (MLOGP) : | -0.78 |
Log Po/w (SILICOS-IT) : | 0.13 |
Consensus Log Po/w : | -0.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.01 |
Solubility : | 111.0 mg/ml ; 0.972 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.17 |
Solubility : | 170.0 mg/ml ; 1.49 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.56 |
Solubility : | 31.3 mg/ml ; 0.274 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
85% | With triethylamine In methanol at 0 - 20℃; | Into a 500 mL round-bottom flask, was added 13.1 (10 g, 87.61 mmol, 1.00 equiv), methanol (200 g, 6.24 mol, 71.25 equiv), and Et3N (20 mL). This was followed by the addition of a solution of (Boc)20 (20 g, 91.64 mmol, 1.05 equiv) in methanol (100 mL) dropwise with stirring at 0 °C. The final reaction mixture was stirred overnight at room temperature. The resulting mixture was concentrated under vacuum. The crude product was purified via column chromatography to furnish 16 g (85percent) of 16.1 as a white solid. |
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