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CAS No. : | 28708-32-9 | MDL No. : | MFCD03788309 |
Formula : | C13H18O9 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IHNHAHWGVLXCCI-PFGBXZAXSA-N |
M.W : | 318.28 | Pubchem ID : | 9797055 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.69 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 68.72 |
TPSA : | 114.43 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.77 cm/s |
Log Po/w (iLOGP) : | 2.86 |
Log Po/w (XLOGP3) : | 0.67 |
Log Po/w (WLOGP) : | -0.3 |
Log Po/w (MLOGP) : | -0.57 |
Log Po/w (SILICOS-IT) : | 0.09 |
Consensus Log Po/w : | 0.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.64 |
Solubility : | 7.27 mg/ml ; 0.0228 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.713 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.5 |
Solubility : | 101.0 mg/ml ; 0.317 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 4.29 |
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 |
---|---|---|
64% | at 25℃; for 24 h; | General procedure: Per-O-acetylation of natural carbohydrates catalyzed by pyridine followed literature procedure, with slight modifications.33 A mixture of the carbohydrate (1.0 mmol), Ac2O (1.9 mL; 20 mmol), and pyridine (3 mL) was stirred at 25 °C for 24 h. The reaction mixture was diluted with 5 mL of CH2Cl2 and the organic phase was washed with1 mol L-1 HCl (3 × 5 mL), saturated NaHCO3 (3 × 5 mL), and brine (5 mL). The solvent was dried with anhydrous Na2SO4 and evaporated to furnish the per-O-acetylated carbohydrate derivatives. Peracetylated carbohydrates where characterized as above and showed physical and spectral data in accordance with literature.37-41 |