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CAS No. : | 103-24-2 | MDL No. : | MFCD00040496 |
Formula : | C25H48O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZDWGXBPVPXVXMQ-UHFFFAOYSA-N |
M.W : | 412.65 | Pubchem ID : | 7642 |
Synonyms : |
|
Num. heavy atoms : | 29 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.92 |
Num. rotatable bonds : | 22 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 124.86 |
TPSA : | 52.6 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -3.07 cm/s |
Log Po/w (iLOGP) : | 5.46 |
Log Po/w (XLOGP3) : | 8.09 |
Log Po/w (WLOGP) : | 7.24 |
Log Po/w (MLOGP) : | 5.18 |
Log Po/w (SILICOS-IT) : | 8.18 |
Consensus Log Po/w : | 6.83 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.04 |
Solubility : | 0.000374 mg/ml ; 0.000000906 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -9.05 |
Solubility : | 0.000000367 mg/ml ; 0.0000000009 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.7 |
Solubility : | 0.00000831 mg/ml ; 0.0000000201 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.36 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P302+P352-P321-P332+P313-P264-P280-P362 | UN#: | N/A |
Hazard Statements: | H315 | 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 |
---|---|---|
99.1% | With [HSO3-pmim]+[HSO4]-catalyst for 0.333333h; Microwave irradiation; | 1.S1-1.S2; 1.1-1.6; 1 During the catalytic synthesis of dioctyl azelate, the inventors conducted the following experiments,And the conditions of catalytic synthesis were explored and optimized, as follows General procedure: S1: Take azelaic acid and 2-ethylhexanol into a flask equipped with a stirrer and condenser,Stir thoroughly to make it evenly mixed, then add a certain quality of ionic liquid catalyst,Place in a microwave reactor for reaction, set a certain microwave power and microwave time,The acid value of the reaction solution before and after the reaction is measured. The reaction principle is as follows: S2: After the reaction, the remaining 2-ethylhexanol is evaporated under reduced pressure,Separate and recycle the ionic liquid [HSO3-pmim]+[HSO4]-catalyst,Then vacuum distillation is performed on the reaction liquid, and a fraction with a boiling point of 180-220°C (60-80Pa) is taken.The product dioctyl azelate was obtained. |
94% | In 5,5-dimethyl-1,3-cyclohexadiene at 160℃; for 2h; | |
With sulfuric acid In toluene at 120 - 130℃; for 4h; Dean-Stark; | Synthesis of diester General procedure: The oil of green diesters was produced through acid catalytic esterification by employing the slightly modified setup of Dean Stark distillation reported by Bahadiet al. [3]. Initially, a mixture of alcohol and azelaic acid (moleratio 2:1) was placed in a three-necked round-bottom flask. As a reaction media, 40-50 mL of toluene was added. This reaction mixture was heated in an oil bath to a desired reaction temperature of 120-130 °C with continuous stirring. As a catalyst, a certain quantity of 2% H2SO4 (based on the weight of azelaic acid) was added slowly to the reaction container. The reaction was conducted for 4 h. During the reaction, water produced as a byproduct was continuously separated from the reaction medium through distillation. Reaction progress was studied by determining the amount of water separated. In a dropping funnel, the removed water was collected. When no water could be further removed from the reaction container, the reaction terminated. The obtained crude diester oil was cooled down in air. |
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