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CAS No. : | 477293-60-0 | MDL No. : | MFCD20278358 |
Formula : | C10H19NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BXZADLGAYWRZCR-YUMQZZPRSA-N |
M.W : | 201.26 | Pubchem ID : | 56846373 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.75 |
TPSA : | 49.77 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 2.43 |
Log Po/w (XLOGP3) : | 1.06 |
Log Po/w (WLOGP) : | 1.0 |
Log Po/w (MLOGP) : | 0.86 |
Log Po/w (SILICOS-IT) : | 0.36 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.56 |
Solubility : | 5.57 mg/ml ; 0.0277 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.7 |
Solubility : | 4.05 mg/ml ; 0.0201 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.58 |
Solubility : | 52.7 mg/ml ; 0.262 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.96 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
99.5% | With tetrabutyl ammonium fluoride In tetrahydrofuran for 10 h; Cooling with ice | Step 2 [0412] Compound iv-8 (2.52g, 7.99mmol) was dissolved in THF (13mL). To the solution was added 1mol/L tetra butylammonium fluoride in THF (15.97mL, 15.97mmol) under ice-cooling, and the mixture was stirred for 10 hours under ice-cooling. To the reaction mixture was added water, and the resulting mixture was extracted with ethyl acetate. The organic layer was washed by water and brine, and concentrated in vacuo to give Compound IV-4 (1.6g, Yield 99.5percent). [0413] 1H-NMR (CDCl3) δ: 4.42-4.39 (1H, m), 4.02-3.99 (1H, m), 3.49-3.46 (2H, m), 2.11-2.08 (1H, m), 1.76-1.73 (1H, br m), 1.57-1.53 (1H, m), 1.47 (9H, s), 1.24 (3H, t, J = 5.26 Hz). |
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