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CAS No. : | 204580-28-9 | MDL No. : | MFCD20662141 |
Formula : | C9H23NOSi | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GWQLMSTUGJQEAW-UHFFFAOYSA-N |
M.W : | 189.37 | Pubchem ID : | 16203640 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.13 |
TPSA : | 21.26 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) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 3.08 |
Log Po/w (XLOGP3) : | 2.43 |
Log Po/w (WLOGP) : | 2.23 |
Log Po/w (MLOGP) : | 1.61 |
Log Po/w (SILICOS-IT) : | 0.31 |
Consensus Log Po/w : | 1.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.21 |
Solubility : | 1.15 mg/ml ; 0.0061 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.52 |
Solubility : | 0.573 mg/ml ; 0.00303 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.96 |
Solubility : | 0.208 mg/ml ; 0.0011 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.81 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
71.39% | With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 16 h; | To a stirred solution of 2-methylamino-ethanol (18-a) (10 g, 133.13 mmol) in dichloromethane (200 mL) were added diisopropylethylamine (30.8 ml, 186.39 mmol) and tert-butyl-chloro-dimethyl-silane (20.06 g, 133.13 mmol) at room temperature. The mixture was stirred for 16 h. After completion of the reaction, water was added and the mixture was extracted with dichloromethane. The separated organic part was washed with water and was dried over sodium sulfate and concentrated under reduced pressure to get [2-(tert-butyl-dimethylsilanyloxy)-ethyl]-methyl-amine (8-a) (18 g, 71.39percent) as a yellow liquid. |
56% | With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; Inert atmosphere | Preparation of 2-((te -butyIdimethylsilyl)oxy)-N-methyIethanamine a. 2-((tert-butyldimethylsilyl)oxy)~N-methytethanamine 2-(methylamino)ethanol (1.0 g, 13.3 mmol) was stirred in DCM (25.0 ml) under atmosphere of nitrogen. DIEA (3.23 ml, 18.6 mmol) followed by tert-butylchlorodimethylsilane (2.0 g, 13.3 mmol) was added and the reaction mixture was stirred at room temperature over night. The reaction mixture was poured into ether/water. The aqueous layer was extracted with ether three times. The combined organic layer was dried over MgS0 and evaporated and remaining material was dried under high vacuum to afford title compound (1.4 g, yield: 56percent), 1H-NMR (400 MHz, CDCla) δ 0.08 (s, 6 H) 0.91 (s, 9 H) 1.93 (br. s., 1 H) 2.48 (s, 3 H) 2.71 (t, 2 H) 3.75 (t, 2 H). |
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