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CAS No. : | 282540-12-9 | MDL No. : | MFCD31715118 |
Formula : | C11H18O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JGKVRFWKUBAWKK-UHFFFAOYSA-N |
M.W : | 246.32 | Pubchem ID : | 57116513 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.64 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 62.91 |
TPSA : | 65.16 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 3.41 |
Log Po/w (XLOGP3) : | 1.13 |
Log Po/w (WLOGP) : | 1.81 |
Log Po/w (MLOGP) : | 0.05 |
Log Po/w (SILICOS-IT) : | 3.23 |
Consensus Log Po/w : | 1.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.65 |
Solubility : | 5.51 mg/ml ; 0.0224 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.09 |
Solubility : | 1.99 mg/ml ; 0.00809 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.45 |
Solubility : | 0.0874 mg/ml ; 0.000355 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.23 |
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 |
---|---|---|
68% | Stage #1: With pyridine; copper(l) iodide; potassium <i>tert</i>-butylate In toluene at 20℃; for 0.5 h; Stage #2: at 110℃; for 24 h; |
(1) Synthesis of 3- (2- (2- (2-methoxyethoxy) ethoxy) ethoxy) thiophene (compound 9) :[0236]A dry 250 mL two-neck round bottom flask with condenser and magnetic stir bar was charged with potassium tertbutylate (10.5 g, 94 mmol) and cuprous iodide (2.34 g, 12 mmol) . Next, 10 mL pyridine and 100 mL toluene mixture solution was added and stirred until dissolved, and 15 mL triethylene glycol monomethyl ether was added. The reaction mixture was then allowed to stir at room temperature for 30 min. 3-bromothiophene (5.8 mL, 62 mmol) was then added in one portion and the reaction mixture was heated to 110 for 24 h. After cooling to room temperature, the reaction mixture was centrifuged and concentrated under vacuum. 50 mL dichloromethane was added and washed with 5 M HCl (aq) . The aqueous layers were extracted with DCM, and the combined organic portions were dried with MgSO4and concentrated under reduced pressure. The crude material was purified via column chromatography, eluting with 1: 1 ethyl ether in hexanes (v/v) . The desired product was isolated as a yellow tinted oil (10.35 g, 68yield) .[0237]1H-NMR (400 MHz, CDCl3) δ 7.18 (dd, J 5.3, 3.1 Hz, 1H) , 6.79 (dd, J 5.3, 1.5 Hz, 1H) , 6.28 (dd, J 3.1, 1.5 Hz, 1H) , 4.17 –4.10 (m, 2H) , 3.89 –3.83 (m, 2H) , 3.77 –3.72 (m, 2H) , 3.72 –3.64 (m, 4H) , 3.57 (dd, J 5.7, 3.6 Hz, 2H) , 3.40 (s, 3H) . |