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CAS No. : | 57602-02-5 | MDL No. : | MFCD07369317 |
Formula : | C10H20Br2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VYNNYZUBABMNTB-UHFFFAOYSA-N |
M.W : | 364.07 | Pubchem ID : | 11089808 |
Synonyms : |
|
Chemical Name : | 1,14-Dibromo-3,6,9,12-tetraoxatetradecane |
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 13 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 70.26 |
TPSA : | 36.92 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) : | -7.7 cm/s |
Log Po/w (iLOGP) : | 3.96 |
Log Po/w (XLOGP3) : | 1.16 |
Log Po/w (WLOGP) : | 1.84 |
Log Po/w (MLOGP) : | 1.03 |
Log Po/w (SILICOS-IT) : | 3.23 |
Consensus Log Po/w : | 2.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.97 |
Solubility : | 3.9 mg/ml ; 0.0107 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.53 |
Solubility : | 10.7 mg/ml ; 0.0295 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.54 |
Solubility : | 0.0104 mg/ml ; 0.0000285 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.22 |
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 |
---|---|---|
2.73 g | With tetrabutylammomium bromide In acetonitrile for 16 h; Inert atmosphere | Example 2 Pentaethyleneglycol disulfonate (3.94 g, 10 mmol) and 13.3 g tetrabutyl ammonium bromide are dissolved in acetonitrile 50 mL, and stirred and react 16 hours under nitrogen gas protection. Solvent is evaporated out, acetic ether and water are added for extraction, extract is dried by using anhydrous sodium sulfate, concentrates and goes through column separation to obtain 2.73 g product, with a yield rate 75percent. 1H-NMR (CDCl3): 3.49 (t, 4H), 3.69 (s, 12H), 3.84 (t, 4H). |
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