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CAS No. : | 34374-88-4 | MDL No. : | MFCD24713435 |
Formula : | C9H6O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KAPNIDMXEKQLMQ-UHFFFAOYSA-N |
M.W : | 210.14 | Pubchem ID : | 11390177 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 48.67 |
TPSA : | 111.9 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) : | -6.94 cm/s |
Log Po/w (iLOGP) : | 0.14 |
Log Po/w (XLOGP3) : | 0.9 |
Log Po/w (WLOGP) : | 0.24 |
Log Po/w (MLOGP) : | -1.57 |
Log Po/w (SILICOS-IT) : | 0.93 |
Consensus Log Po/w : | 0.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.81 |
Solubility : | 3.27 mg/ml ; 0.0156 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.84 |
Solubility : | 0.307 mg/ml ; 0.00146 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.53 |
Solubility : | 62.6 mg/ml ; 0.298 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
0.085 g | With trifluoroacetic acid In glycerol at 120℃; for 1.5 h; Cooling with ice; Inert atmosphere; Microwave irradiation | in 50ml Erjia bottle, weighed 2g hexamethylenetetramine, slowly add 10ml of fresh trifluoroacetic acid, the reaction exotherm, easy to cause loss of trifluoroacetic acid evaporation, so the bottle placed in the ice In the water bath, 0.67 g of pyrogallol was added under nitrogen protection, protected by 50 ml glycerol, reacted under microwave irradiation at a reaction temperature of 120 ° C and a reaction time of 1.5 h. Thereafter, the material was cooled to room temperature and 30 ml of dichloromethane , Extraction of the trifluoroacetic acid in the mixture, the supernatant extract was subjected to simple secondary distillation (distilled at atmospheric pressure at 40 ° C and then the distillate temperature was raised to 72 ° C). The trifluoroacetic acid 72 ° C) 7ml, after gas chromatography detection, recovery of trifluoroacetic acid concentration of 98.6percent, calculated recovery rate of 70percent. The solution was filtered and the filtrate was extracted with chloroform, and the mixture was extracted with sulfuric acid, and the filtrate was extracted with sulfuric acid, and the filtrate was extracted with sulfuric acid. The filtrate was dried in vacuo to obtain a pale pink solid which was confirmed by H-NMR (Fig. 1) as the target product 1,3,5-triacetal pyromellophenol, product quality was 0.085 g |
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