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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 13508-53-7 | MDL No. : | MFCD00045263 |
Formula : | C5H13ClOSi | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IGMQAYXTTRYCPZ-UHFFFAOYSA-N |
M.W : | 152.69 | Pubchem ID : | 26073 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.9 |
TPSA : | 9.23 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) : | -5.75 cm/s |
Log Po/w (iLOGP) : | 2.44 |
Log Po/w (XLOGP3) : | 2.09 |
Log Po/w (WLOGP) : | 2.01 |
Log Po/w (MLOGP) : | 1.53 |
Log Po/w (SILICOS-IT) : | 0.3 |
Consensus Log Po/w : | 1.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.91 |
Solubility : | 1.9 mg/ml ; 0.0124 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.91 |
Solubility : | 1.86 mg/ml ; 0.0122 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.29 |
Solubility : | 0.774 mg/ml ; 0.00507 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 4.2 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | 1993 |
Hazard Statements: | H225-H302-H315-H319-H335 | Packing Group: | Ⅲ |
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 |
---|---|---|
97.7% | C. After 10 minutes of boiling in the reflux an additional 276 g (6 mol) of ethanol free of water is admixed over a period of 30 minutes whereby the reaction mixture is kept simmering by means of constant heat. In the meantime, the interior temperature rises up to 135 C. After an additional 10 minutes at reflux temperature the raw-product is distilled. The distillation provides 2980 g (97.7 percent yield) of chlormethyldimethylethoxysilane, Bp 134.6 C.; D.420 0.951. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19% | With potassium carbonate; In acetone; at 56℃; for 2h; | 1007861 A solution of (S)-N-ethyl-2-(6-(4-hydroxyphenyl)-8-methoxy- 1 -methyl-4H-benzo[/] [1 ,2,4]triazolo [4,3-a] [1 ,4]diazepin-4-yl)acetamide (150 mg, 0.369mmo1) in acetone(7.5 mL) was charged with potassium carbonate (152.9 mg, 1.10 mmol) and chloromethyldimethyl ethoxy silane (112.9 mg, 0.739 mmol) at room temperature then heated to 56C for 2 h. The reaction mixture was cooled to room temperature and partitioned between DCM (10 mL) and H20 (5 mL) and separated. The aqueous layer was extracted with DCM (3 X 5 mL) and the combined organic fractions were dried over anhydrous Na2SO4, filtered, and concentrated in vacuo resulting in a crude product which was purified by preparative HPLC toobtain 35.0 mg (19% yield) of the title compound. ?H NMR (400 MHz, DMSO-d6): 5 = 8.20(t, J= 5.4 Hz, 1H), 7.76 (dd, J= 8.9, 1.8 Hz, 1H), 7.47 - 7.32 (m, 3H), 7.01 - 6.93 (m, 2H),6.85 (t, J= 2.2 Hz, 1H), 4.42 (dd, J= 8.2, 6.0 Hz, 1H), 3.76 (s, 3H), 3.64 (s, 2H), 3.25 - 3.01(m, 4H), 2.54 (s, 3H), 1.05 (t, J= 7.2 Hz, 3H), 0.18 (s, 6H); MS (ES): m/z = 969.05 [M+H]LCMS: tR = 2.90 mm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With potassium carbonate; In acetonitrile; at 60℃; for 1h; | A solution of 248 2-mercaptopyrimidine-5-carbaldehyde (34.5 g, 246.4 mmol) in 13 acetonitrile (100 mL) was added 63 potassium carbonate (102 g, 739.2 mmol) and 249 <strong>[13508-53-7](chloromethyl)(ethoxy)dimethylsilane</strong> (37.6 g, 246.4 mmol) and stirred at 60 C. for 1 h. The reaction mixture was concentrated in vacuo resulting in the crude 245 compound which was purified by column chromatography on silica gel eluting with 20-50% ethyl acetate in n-hexane to afford 22.11 g, 35% yield of the title compound as an off white solid. 1H NMR (400 MHz, DMSO-d6) delta=9.93 (s, 2H), 8.94 (s, 4H), 2.43 (s, 4H), 0.14 (s, 12H); MS (ES+): m/z=229.00 monomer [M+H]+; LCMS: tR=3.52 min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | In water; at 80℃; for 18h;Inert atmosphere; | 0.2 mol of N-methylimidazole and 0.2 mol of ethoxy dimethyl chloromethyl silane were added to 100 mL of trisMouth round bottom flask,N2 protection, magnetic stirring, 80 C in an oil bath with stirring heating, condensing reflux reaction 18h.The reaction product was allowed to stand, cooled to room temperature, after adding 60mL acetone ultrasonic dissolved product, with 60mL of ethyl acetateThe product was isolated by centrifugation light yellow oily product; then washed with 50mL ethyl acetate 4 times, washing away the unreacted raw materials; at 60 , using a rotary evaporator under reduced pressure to dissolve 40min, pale yellow A clear viscous liquid, ie, chloro-1-ethoxydimethylsilyl-3-methylimidazolium ionic liquid intermediate. Yield was calculated in 65% yield. |