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Limited Quantity | USD 15-60 |
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CAS No. : | 2719-27-9 | MDL No. : | MFCD00001456 |
Formula : | C7H11ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RVOJTCZRIKWHDX-UHFFFAOYSA-N |
M.W : | 146.61 | Pubchem ID : | 75938 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.65 |
TPSA : | 17.07 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) : | -5.11 cm/s |
Log Po/w (iLOGP) : | 2.06 |
Log Po/w (XLOGP3) : | 2.94 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 1.68 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 2.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.54 |
Solubility : | 0.428 mg/ml ; 0.00292 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.96 |
Solubility : | 0.161 mg/ml ; 0.0011 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.86 |
Solubility : | 2.03 mg/ml ; 0.0138 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P280-P305+P351+P338-P310 | UN#: | 3265 |
Hazard Statements: | H227-H314-H335 | Packing Group: | Ⅱ |
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% | 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. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
34% | Stage #1: With aluminum (III) chloride In dichloromethane for 3 h; Reflux Stage #2: With hydroxylamine hydrochloride; sodium acetate In methanol; water at 20 - 30℃; for 20 h; Stage #3: With sodium hydroxide In methanol; water at 20℃; for 1 h; |
30g of aluminum trichloride dissolved in 50ml of dichloromethane, dropwise under stirring into the mixed solution, and HBTA-2 HBTA-02, the control is completed in 20min dropwise, slowly and stirring was continued at reflux for 3 hours on a water bath, until no evolution of hydrogen chloride gas, cooled, slowly poured into ice water 100ml and a mixture of 100ml of concentrated hydrochloric acid, the organic layer was separated, the aqueous phase was extracted with dichloromethane, the combined organic phases were washed with sodium bicarbonate solution and then with water until neutral, dried over anhydrous magnesium sulfate, and evaporated dichloro methane, distillation under reduced pressure collecting 179 / 266Pa distillate, the product 5-oxo-3-methyl-5-cyclohexyl-3-pentenoate 16.7g, 75percent yield. In step (4), a mixture of 11.2g of HBTA-3A and the HBTA-3B, 4.1g of hydroxylamine hydrochloride, dubbed 8ml methanol solution at room temperature with stirring, was added 15ml water and 4.5g of sodium acetate dubbed aqueous solution, vigorously stirred at 30 20 hours and then added to 8ml of 4g of sodium hydroxide aqueous solution under cooling dubbed stirred at room temperature for 1 hour, extracted with benzene, the aqueous solution was acidified to pH 6, a precipitate was filtered, the aqueous phase continue was acidified to pH 3, and extracted with methylene chloride, methylene chloride recovered, concentrated hydrochloric acid was added to the residue, a precipitate was filtered and the precipitate washed twice was recrystallized from ethanol and washed with an aqueous solution to give the product 5g, 34percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | Stage #1: With [2,2]bipyridinyl; n-butyllithium; magnesium sulfate In tetrahydrofuran; hexane at -78℃; for 0.5 h; Inert atmosphere Stage #2: at -78 - 20℃; Inert atmosphere Stage #3: With hydrogenchloride In tetrahydrofuran; methanol; hexane; water |
General procedure: Cyanoacetic acid (1.7 g, 20 mmol, 2 equiv), 0.2 mg MgSO4, and ~1 mg 2,2'-bipyridyl was dissolved in tetrahydrofuran (100 mL) and placed in a 500 mL three-neck flask fitted with two dropping funnels and a mechanical stirrer. The system was flushed with nitrogen and cooled to -78 C with a dry ice/ acetone bath. An n-butyl lithium solution (25 mL, 1.6 M in hexanes; 40 mmol, 4 equiv) was added via a dropping funnel with stirring. Once the solution turned slightly purple it was stirred (30 min) after which the acid chloride (10 mmol, 1 equiv) in 5 mL of methanol was added drop-wise with stirring. During this process, the cloudy solution took on a yellow color. The solution was stirred at -78 C for one hour, then the bath was removed and the reaction was allowed to return to room temperature for one hour. An HCl solution (50 mL, 1M) was added drop-wise. At this point, the reaction became clear, while remaining yellow. Water (25 mL) and CH3Cl (50 mL) were added. The aqueous layer was extracted three times with the same volume of CH3Cl. The combined organic layers were washed with two portions (50 mL) of saturated sodium bicarbonate solution and dried over magnesium sulfate, filtered, and reduced on a rotoevaporator. Samples were purified by flash chromatography 6 Hex : 1 EtOAc resulting in percent yields from 50-80percent. |
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