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CAS No. : | 98-89-5 | MDL No. : | MFCD00001461 |
Formula : | C7H12O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NZNMSOFKMUBTKW-UHFFFAOYSA-N |
M.W : | 128.17 | Pubchem ID : | 7413 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 35.42 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.69 cm/s |
Log Po/w (iLOGP) : | 1.48 |
Log Po/w (XLOGP3) : | 1.96 |
Log Po/w (WLOGP) : | 1.65 |
Log Po/w (MLOGP) : | 1.23 |
Log Po/w (SILICOS-IT) : | 1.34 |
Consensus Log Po/w : | 1.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.8 |
Solubility : | 2.02 mg/ml ; 0.0157 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.37 |
Solubility : | 0.549 mg/ml ; 0.00428 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.65 |
Solubility : | 28.6 mg/ml ; 0.223 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
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 |
---|---|---|
17 %Chromat. | With copper(I) thiophene-2-carboxylate; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(5-methyl-2-(4-fluorophenyl)pyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N′,N′-tetramethyl-N″-tert-butylguanidine; bathophenanthroline; iodomesitylene diacetate In 1,4-dioxane at 20℃; for 1 h; Inert atmosphere; Irradiation | General procedure: To a 20 ml or 40 ml viale quipped with a stir bar was added photocatalyst, nitrogen nucleophile, iodomesitylene dicarboxylate, copper salt, and ligand. Dioxane was added followed by addition of the base. The solution was sonicated for 1–3 min until it became homogeneous. Next, the solution was degassed by sparging with nitrogen for 5–10 min before sealing with Parafilm. The reaction was stirred and irradiated using two 34-W blue LED lamps (3 cm away, with cooling fan to keep the reaction at room temperature) for 1 h. The reaction mixture was removed from the light, cooled to ambient temperature, diluted with water (15 ml) and ethyl acetate (25 ml), and the aqueous layer was extracted with ethyl acetate (3 × 25 ml). The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated. The residue was purified by flash chromatography on silica gel to afford the desired decarboxylative C–N coupling product. For aniline substrates, a solution of these nitrogen nucleophiles in dioxane was used; additionally, if the iodomesitylene dicarboxylate is a liquid, its solution in dioxane was used. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With thionyl chloride In dodecane; benzene at 20℃; for 1 h; Heating / reflux | 20.0 g (cyclohexanecarboxylic acid: 6.95 g, 0.054 mol) of the cyclohexanecarboxylic acid solution and 1.0 g of n-dodecane as an internal standard material were added to a reactor equipped with a condenser and a Dean-Stark water separator. After adding 90 ml of benzene, about 25 ml of benzene was distilled off in the nitrogen atmosphere to make the anhydrous solution. The temperature of the reactant solution was lowered to the atmospheric temperature and 6.0 ml (9.8 g, 0.082 mol) of thionyl chloride was added for one hour of reflux. [0046] After the reaction, part of the reactant solution was collected and reacted with methanol including a small amount of triethylamine in order to identify the product, cyclohexanecarbonyl chloride. The yield of methyl cyclohexane carboxylate was analyzed by GC. As a result, cyclohexanecarbonyl chloride was produced with a conversion rate of more than 99percent and a selectivity of more than 99percent. |
99% | With thionyl chloride In dodecane; hexane; benzene at 20℃; for 1 h; Heating / reflux | 25 ml (cyclohexanecarboxylic acid: 6.0 g, 0.047 mol) of the cyclohexanecarboxylic acid solution and 1.0 g of n-dodecane as an internal standard material were added to a reactor equipped with a condenser and a Dean-Stark water separator. After adding 30 ml of benzene and 60 ml of n-hexane, about 25 ml of n-hexane was distilled off in the nitrogen atmosphere to make the internal solution anhydrous. The temperature of the reactant solution was lowered to the atmospheric temperature and 3.4 ml (5.55 g, 0.047 mol) of thionyl chloride was added for one hour of reflux. After the reaction, part of the reactant solution was collected and reacted with methanol in order to identify the product, cyclohexanecarbonyl chloride, the selectivity of which was determined as 99percent. |
99% | With phosphorus trichloride In dodecane; benzene at 20℃; for 1 h; Heating / reflux | The procedures were performed in the same manner as described in the step (ii) of Example 1, excepting that phosphorous trichloride was used instead of thionyl chloride as a chlorinating compound to prepare cyclohexanecarbonyl chloride. [0054] More specifically, 20.0 g (cyclohexanecarboxylic acid: 6.95 g, 0.054 mol) of the cyclohexanecarboxylic acid solution and 1.0 g of n-dodecane as an internal standard material were added to a reactor equipped with a condenser and a Dean-Stark water separator. After adding 90 ml of benzene, about 25 ml of benzene was distilled off in the nitrogen atmosphere to make the internal solution anhydrous. The temperature of the reactant solution was lowered to the atmospheric temperature and 2.4 ml (3.77 g, 0.027 mol) of phosphorous trichloride was added for one hour of reflux. [0055] After the reaction, part of the reactant solution was collected and reacted with methanol including a small amount of triethylamine in order to identify the product, cyclohexanecarbonyl chloride. The yield of methyl cyclohexane carboxylate was analyzed by GC. As a result, cyclohexanecarbonyl chloride was produced with a conversion rate of more than 99percent and a selectivity of more than 99percent. |
92% | for 3 h; Reflux | In step (2), cyclohexanecarboxylic acid 20g, catalytic amount of pyridine added to the reaction flask, was slowly added dropwise thionyl chloride, Pill control time 30min, stirring was continued refluxed for 3 hours, distilling off the excess titanium thionyl chloride, the residue was distilled under reduced pressure 85 / 3999Pa fraction, 20.8 g of the product weight, 92percent yield. |
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