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CAS No. : | 5306-85-4 | MDL No. : | MFCD00064828 |
Formula : | C8H14O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MEJYDZQQVZJMPP-ULAWRXDQSA-N |
M.W : | 174.19 | Pubchem ID : | 62990 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.68 |
TPSA : | 36.92 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) : | -7.75 cm/s |
Log Po/w (iLOGP) : | 2.06 |
Log Po/w (XLOGP3) : | -0.55 |
Log Po/w (WLOGP) : | -0.19 |
Log Po/w (MLOGP) : | -0.83 |
Log Po/w (SILICOS-IT) : | 0.46 |
Consensus Log Po/w : | 0.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.44 |
Solubility : | 63.0 mg/ml ; 0.362 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.24 |
Solubility : | 306.0 mg/ml ; 1.75 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.35 |
Solubility : | 77.6 mg/ml ; 0.446 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.73 |
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: |
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* 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 |
---|---|---|
21% | at 150℃; for 5 h; | The isosorbide, 1,2-dimethoxyethane, and heteropolyacid were charged into a stainless steel reaction kettle, the autoclave was sealed,The reaction was magnetically stirred at 150 ° C for 5 hours. Wherein the molar ratio of 1,2-dimethoxyethane to isosorbide is 20: 1, heteropoly acidAnd the mass ratio of isosorbide was 0.2: 1. After the reactor was cooled to room temperature, the reaction solution was analyzed by gas chromatography. IsosorbideThe conversion and the yield of its methylated product were calculated in terms of mole percent (molpercent) according to gas chromatography internal standard method. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17% | at 130℃; for 15 h; | Isosorbide,Methyl etherate and acid catalystAmberlyst-35 was put into a stainless steel reaction kettle,Closed reactor,130 ° C magnetic stirring for 15 hours. among them,The molar ratio of methylating reagent and isosorbide was 50: 1,The mass ratio of catalyst Amberlyst-35 to isosorbide was 0.5: 1. After the reactor was cooled to room temperature,The reaction solution was analyzed by gas chromatography. The conversion of isosorbide and its methylated product yield were calculated by gas chromatography internal standard method,In mole percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
15% | at 130℃; for 15 h; | Isosorbide,Methyl etherate and acid catalystAmberlyst-35 was put into a stainless steel reaction kettle,Closed reactor,130 ° C magnetic stirring for 15 hours. among them,The molar ratio of methylating reagent and isosorbide was 50: 1,The mass ratio of catalyst Amberlyst-35 to isosorbide was 0.5: 1. After the reactor was cooled to room temperature,The reaction solution was analyzed by gas chromatography. The conversion of isosorbide and its methylated product yield were calculated by gas chromatography internal standard method,In mole percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
18% | at 130℃; for 15 h; | Isosorbide,Methyl etherate and acid catalystAmberlyst-35 was put into a stainless steel reaction kettle,Closed reactor,130 ° C magnetic stirring for 15 hours. among them,The molar ratio of methylating reagent and isosorbide was 50: 1,The mass ratio of catalyst Amberlyst-35 to isosorbide was 0.5: 1. After the reactor was cooled to room temperature,The reaction solution was analyzed by gas chromatography. The conversion of isosorbide and its methylated product yield were calculated by gas chromatography internal standard method,In mole percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
18% | at 100℃; for 3 h; | The isosorbide, dimethoxymethane, diethylene glycol dimethyl ether and phosphorus tungsten heteropoly acid into the reaction of stainless steel Kettle, closed reactor, magnetic stirring, at 100 ° C reaction. Among them, the molar ratio of dimethoxymethane and isosorbideIs 30: 1, the molar ratio of diethylene glycol dimethyl ether and isosorbide is 0.5: 1, the mass ratio of phosphotungstic acid to isosorbide is0.5: 1. After the reactor was cooled to room temperature, the reaction solution was analyzed by gas chromatography. Conversion of isosorbide and its methylated product. The yield was calculated according to the gas chromatography internal standard method and expressed in mole percent (ppm). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14% | at 200℃; for 2 h; | The isosorbide, diglyme, and acidic catalyst silicotungstic acid were charged into a stainless steel reaction kettle,Sealed reactor, a certain temperature magnetic stirring reaction for 2 hours. Wherein the molar ratio of diethylene glycol dimethyl ether to isosorbide20: 1, and the mass ratio of silicotungsten heteropoly acid to isosorbide was 0.01: 1. The reactor was cooled to room temperature and gas was usedThe reaction solution was analyzed by phase chromatography. The conversion of isosorbide and its methylated product yield were calculated by gas chromatography internal standard method. |
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