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CAS No. : | 2150-45-0 | MDL No. : | MFCD00059619 |
Formula : | C8H8O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WCQZCKUNZVMBDC-UHFFFAOYSA-N |
M.W : | 168.15 | Pubchem ID : | 519869 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.77 |
TPSA : | 66.76 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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 1.59 |
Log Po/w (XLOGP3) : | 1.98 |
Log Po/w (WLOGP) : | 0.88 |
Log Po/w (MLOGP) : | 0.74 |
Log Po/w (SILICOS-IT) : | 0.73 |
Consensus Log Po/w : | 1.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.37 |
Solubility : | 0.721 mg/ml ; 0.00429 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.01 |
Solubility : | 0.165 mg/ml ; 0.000982 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.32 |
Solubility : | 8.1 mg/ml ; 0.0482 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.26 |
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 |
---|---|---|
80% | at 0℃; Reflux; Inert atmosphere | General procedure: Thionyl chloride (1.16 g, 1.5 equiv) was added drop-wise to a solution of acid (1.0 g, 1.0 equiv) in the corresponding alcohol (15 ml) at 0&d eg;C. The solution was refluxed under a nitrogen atmosphere until all starting material was consumed (TLC monitoring). Then the solvent was removed under vacuo and the residue was purified by silica gel column chromatography eluting with ethyl acetate/n-hexane to afford the corresponding carboxylic esters.#10; |
43.5% | With sulfuric acid In water for 5 h; Reflux | Add 1.54 g (0.01 mol) of 2,6-dihydroxybenzoic acid to a 50 mL one-necked flask and add 6 mL (1.48 mol).Water methanol, 0.35 mL of concentrated sulfuric acid, refluxed for 5 h, and methanol was removed under reduced pressure. Add 20mL water, stir well, suction filtration, drying at 40 ° CThe filter cake was recrystallized from cyclohexane to obtain 0.73 g of white needle crystals, yield 43.5percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.1% | With NaH; methyl iodide In dichloromethane; N,N-dimethyl-formamide | a) Methyl-2,6-dihydroxybenzoate. A solution of 80percent NaH (10.00 g, 333.3 mmol) in DMF (45 mL) was chilled to 0° C. under Ar. To this mixture, 2,6-dihydroxybenzoic acid (48.88 g, 317.1 mmol) in DMF (50 mL) was added slowly over 45 min. The solution was allowed to stir for 45 min, then MeI (21.0 mL, 337 mmol) was added over 20 min. The resulting solution was allowed to stir at rt for 70 h. The mixture was diluted with methylene chloride, and filtered through a plug of silica gel using methylene chloride as a wash. The solvent was evaporated to give the desired product (35.22 g, 66.1percent). 1H NMR(250 MHz, DMSO d6) δ 9.91 (s, 2H), 7.09 (t, J=1.2 Hz, J=2.5 Hz, 1H), 6.37 (d, J=1.1 Hz, 2H), 3.78 (s, 3H). |
34% | With sulfuric acid In methanol | Step A: Preparation of Methyl 2,6-dihydroxybenzoate Concentrated sulfuric acid (40 ml) was carefully added to a solution of 2,6-dihydroxybenzoic acid (133 g, 0.86 mol) in absolute methanol (500 ml). The reaction mixture was heated at reflux temperature for 24 hours, cooled, and evaporated. The residue was added to aa saturated sodium hydrogencarbonate solution, and the resulting solid was collected by filtration, washed with water, and dried in vacuo over phosphorus peroxide; yield 49 g (34percent). NMR (CDCl3, 60 MHz): δ4.02 (s, CO2 CH3) p.p.m. |
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