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CAS No. : | 154698-93-8 | MDL No. : | MFCD14585077 |
Formula : | C20H27NO3Si | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ODVRWJKLOZNLAJ-UHFFFAOYSA-N |
M.W : | 357.52 | Pubchem ID : | 10043901 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.35 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 103.74 |
TPSA : | 38.77 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.92 cm/s |
Log Po/w (iLOGP) : | 3.5 |
Log Po/w (XLOGP3) : | 5.02 |
Log Po/w (WLOGP) : | 2.58 |
Log Po/w (MLOGP) : | 3.27 |
Log Po/w (SILICOS-IT) : | 2.11 |
Consensus Log Po/w : | 3.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.05 |
Solubility : | 0.00321 mg/ml ; 0.00000899 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.57 |
Solubility : | 0.000952 mg/ml ; 0.00000266 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.13 |
Solubility : | 0.000266 mg/ml ; 0.000000743 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 dicyclohexyl-carbodiimide In dichloromethaneReflux | Acid 9 (7.34 g, 23.3 mmol) and N,O-dimethylhydroxylamine hydrochloride (6.83 g, 69.9 mmol) were dissolved in CH2Cl2 (20 mL) at room temperature. To this mixture was added, slowly, DCC (14.4 g, 69.9 mmol) in CH2Cl2 (23 mL) and then refluxed until all the starting material had been consumed (TLC). After cooling to room temperature, H2O was added, the resulting mixture was extracted with ethyl acetate (3 .x. 30 mL), the extracts dried with anhydrous MgSO4, concentrated under vacuum and purified by flash chromatography (30:70 EtOAc/hexanes) to afford 10 as white crystals (7.10 g, 85percent yield). Mp = 53.4-54.8 °C. 1H NMR (400 MHz, CDCl3): δ 7.74-7.72 (m, 4H), 7.42-7.37 (m, 6H), 4.43 (s, 2H), 3.43 (s, 3H), 3.13 (s, 3H), 1.10 (s, 9H). 13C NMR (100 MHz, CDCl3): δ 180.4, 135.5, 133.1, 129.8, 127.7, 62.0, 61.2, 32.5, 26.7, 19.4. FT-IR (KBr): 1691 (CO). M/z 300.4 (M+-tBu). Elemental Anal. Calcd: C, 67.19; H, 7.61; N, 3.92. Obtained: C, 67.30; H, 7.23; N, 4.30. |