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[ CAS No. 84449-80-9 ] {[proInfo.proName]}

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Chemical Structure| 84449-80-9
Chemical Structure| 84449-80-9
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Product Details of [ 84449-80-9 ]

CAS No. :84449-80-9 MDL No. :MFCD06657755
Formula : C14H20ClNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CMVTYSMYHSVDIU-UHFFFAOYSA-N
M.W : 285.77 Pubchem ID :5743835
Synonyms :
Chemical Name :4-[2-(1-Piperidyl)ethoxy]benzoic Acid Hydrochloride

Calculated chemistry of [ 84449-80-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 80.4
TPSA : 49.77 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.03
Solubility : 2.65 mg/ml ; 0.00929 mol/l
Class : Soluble
Log S (Ali) : -1.45
Solubility : 10.2 mg/ml ; 0.0357 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.254 mg/ml ; 0.000889 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.8

Safety of [ 84449-80-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 84449-80-9 ]

* 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.

  • Downstream synthetic route of [ 84449-80-9 ]

[ 84449-80-9 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 84449-80-9 ]
  • [ 166975-76-4 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; In N-methyl-acetamide; 1,2-dichloro-ethane; EXAMPLE 5 6-acetoxy-2-(4-acetoxyphenyl)-3-[4(2-piperidinoethoxy)benzoyl]benzo[B]thiophene, hydrochloride An acylating agent, in acid chloride form, was prepared by combining 26.3 g of 4-(2-piperidino-ethoxy)benzoic acid, hydrochloride, 36.5 g of thionylchloride and 1 drop of dimethylformamide in 200 ml. of 1,2-dichloroethane, and stirring the mixture under reflux for 2 hours under a nitrogen atmosphere. The mixture was then evaporated to dryness under vacuum to obtain the desired 4-(2-piperidinoethoxy)benzoyl chloride, hydrochloride, which was dissolved in 1 liter of 1,2-dichloroethane.
With thionyl chloride; In N-methyl-acetamide; 1,2-dichloro-ethane; EXAMPLE 9 6-acetoxy-2-(4-acetoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride An acylating agent, in acid chloride form, was prepared by combining 26.3 g. of 4-(2-piperidinoethoxy)benzoic acid, hydrochloride, 36.5 g. of thionyl chloride and 1 drop of dimethylformamide in 200 ml. of 1,2-dichloroethane, and stirring the mixture under reflux for 2 hours under a nitrogen atmosphere. The mixture was then evaporated to dryness under vacuum to obtain the desired 4-(2-piperidinoethoxy)benzoyl chloride, hydrochloride, which was dissolved in 1 liter of 1,2-dichloroethane.
With thionyl chloride; In N-methyl-acetamide; 1,2-dichloro-ethane; EXAMPLE 1 6-acetoxy-2-(4-acetoxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride An acylating agent, in acid chloride form, was prepared by combining 26.3 g. of 4-(2-piperidinoethoxy)benzoic acid, hydrochloride, 36.5 g. of thionyl chloride and 1 drop of dimethylformamide in 200 ml. of 1,2-dichloroethane, and stirring the mixture under reflux for 2 hours under a nitrogen atmosphere. The mixture was then evaporated to dryness under vacuum to obtain the desired 4-(2-piperidinoethoxy)benzoyl chloride, hydrochloride, which was dissolved in 1 liter of 1,2-dichloroethane.
  • 2
  • [ 89407-97-6 ]
  • [ 84449-80-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In acyl acetate; water; for 5 - 13h;Heating / reflux;Product distribution / selectivity; Example 1; Preparation of 4-(2-piperidinoethoxy)Benzoic Acid Hydrochloride; To a 2000 gallon reaction tank were added: 1320L of amyl acetate, 167.42 kg of methyl 4-hydroxybenzoate, 408.6 kg of anhydrous potassium carbonate, and 283.5 kg of beta-chloroethylpiperidine hydrochloride. The mixture was heated to 120° C.-125° C. for 5 hours, at which time HPLC analysis indicated complete consumption of the methyl 4-hydroxybenzoate. The tank was cooled to less than 50° C. 880 L of deionized water were added to the tank. The layers were separated and the aqueous layer was discarded. In a glass-lined tank was mixed 367 liters of food grade hydrochloric acid and 184 L of deionized water. The acid mixture was combined with the organic layer. The layers were separated and the organic layer was discarded. The mixture of the intermediate ester in aqueous acid heated to reflux until HPLC suggested no further consumption of the ester (13 hours). The mixture was cooled to less than 40° C., 550 liters of acetone was added to the mixture and the mixture was cooled to 0° C.-5° C. and stirred for 1 hour. The product was collected by filtration on a centrifuge. The wet cake was rinsed on the centrifuge with 400 L of acetone. The product was dried in a rotary vacuum (double cone) dryer at less than 50° C. and 25-27 inches in mercury. Yield was 91percent of theoretical. Example 2; Preparation of 4-(2-piperidinoethoxy)Benzoic Acid Hydrochloride; A 17.57 g portion of methyl 4-hydroxybenzoate and 132 mL of amyl acetate were combined. To this slurry at ambient temperature, was added 29.19 g of potassium carbonate sesquihydrate (particle size 96percent greater than 100 mesh, 100percent greater than 200 mesh) and 20.26 g of beta-chloroethylpiperidine hydrochloride. The mixture was heated to 110° C.-115° C. for 4.5 hours. The solution was cooled to less than 50° C. and 88 ml of deionized water were added. The layers were separated and the aqueous layer was discarded. To the organic phase was added 88 mL of deionized water the biphasic mixture stirred for 15 minutes and the phases separated. The aqueous phase was discarded. A dilute solution of aqueous hydrochloride acid was prepared by adding 42.6 g of reagent grade hydrochloric acid to 15 mL of deionized water. This solution was added to the organic phase, stirred for 15 minutes and the phases separated. The organic phase was discarded. The aqueous phase was heated to reflux for 5 hours. After approximately 1.5 hours at reflux the desired product began to precipitate. The product slurry was cooled to less than 40° C. and 55 mL of acetone was added. The mixture was cooled to 0° C.-5° C. and stirred for 1 hour. The product was collected by filtration and washed with a minimum of acetone pre-chilled to 0° C. The product was dried in a vacuum oven at ambient temperature. Yield was 90.6percent of theory. The potency of the product by HPLC compared to a reference standard was 99.2percent. Example 3; Preparation of 4-(2-piperidinoethoxy)Benzoic Acid Hydrochloride; A 17.57 g portion of methyl 4-hydroxybenzoate and 132 mL of amyl acetate were combined. To this slurry at ambient temperature, was added 29.19 g of powdered potassium carbonate (11percent water by Karl Fischer particle size not less than 95percent passing a 100 mesh sieve and not less than 90percent passing a 200 mesh sieve) and 20.26 g of beta-chloroethylpiperidine hydrochloride. The mixture was heated to 110° C.-115° C. for 4.5 hours. The solution was cooled to less than 50° C. and 88 mL of deionized water were added. The layers were separated and the aqueous layer was discarded. To the organic phase was added 88 mL of deionized water the biphasic mixture stirred for 15 minutes and the phases separated. The aqueous phase was discarded. A dilute solution of aqueous hydrochloride acid was prepared by adding 42.6 g of reagent grade hydrochloric acid to 15 mL of deionized water. This solution was added to the organic phase, stirred for 15 minutes and the phases separated. The organic phase was discarded. The aqueous phase was heated to reflux for 5 hours. After approximately 1.5 hours at reflux the desired product began to precipitate. The product slurry was cooled to less than 40° C. and 55 mL of acetone was added. The mixture was cooled to 0° C.-5° C. and stirred for 1 hour. The product was collected by filtration and washed with a minimum of acetone pre-chilled to 0° C. The product was dried in a vacuum oven at ambient temperature. Yield was 93.4percent of theory. The potency of the product by HPLC calibrated against a reference standard was 101.0percent. Example 4; Preparation of 4-(2-piperidinoethoxy)Benzoic Acid Hydrochloride; A 17.57 g portion of methyl 4-hydroxybenzoate and 132 mL of amyl acetate were combined. To this slurry at ambient temperature, was added 29.19 g of powdered potassium carbonate (11percent water by Karl Fischer particle size not less than 95percent passing a 100 mesh sieve and not less than 90percent passing ...
  • 3
  • [ 84449-80-9 ]
  • 4-[2-(piperidin-1-yl)ethoxy]benzoyl chloride hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; In toluene; at 110℃; for 1.5h; To a solution of <strong>[84449-80-9]4-(2-piperidin-1-ylethoxy)benzoic acid hydrochloride</strong> (7.0 g) in thionyl chloride (70 ml) was added toluene (70 ml), the solution was stirred for 1.5 hours at 110°C, then the solvent was evaporated in vacuo. To a suspension of the resulting 4-(2-piperidin-1-ylethoxy)benzoyl chloride hydrochloride (4.5 g) in dichloromethane (100 ml) were sequentially added 3-bromoanisole (1.7 ml) and aluminum chloride (4.1 g) on an ice bath under a nitrogen atmosphere, and the solution was stirred overnight at room temperature. Tetrahydrofuran and aqueous ammonia were sequentially added thereto on the ice bath, the solution was filtered through celite pad, anhydrous magnesium sulfate was added thereto followed by stirring. The residue obtained by filtration, and then evaporation of the solvent in vacuo, was purified by NH silica gel column chromatography (hexane-ethyl acetate system) to provide the title compound (2.8 g).1H-NMR (400MHz, CDCl3); delta (ppm): 1.41-1.50 (m, 2H), 1.57-1.64 (m, 4H), 2.46-2.54 (m, 4H), 2.79 (t, 2H), 3.86 (s, 3H), 4.17 (t, 2H), 6.92 (dd, 1H), 6.93 (d, 2H), 7.17 (d, 1H), 7.29 (d, 1H), 7.77 (d, 2H).
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20℃; for 2h; To a solution of <strong>[84449-80-9]4-(2-piperidin-1-ylethoxy)benzoic acid hydrochloride</strong> (1.0 g) in dichloromethane solution (20 ml) were sequentially added oxalyl chloride (0.4 ml) and N,N-dimethylformamide (0.05 ml), the solution was stirred for 2 hours at room temperature, and then the solvent was evaporated in vacuo. To the residue were sequentially added tetrahydrofuran (20 ml), N,N-diisopropylethylamine (5 ml) and 6-(2-amino-4-methoxyphenyl)-2-methoxy-5,6,7,8-tetrahydronaphthalene (800 mg), and the solution was stirred for 30 minutes at room temperature. To the reaction solution was added a saturated aqueous solution of sodium bicarbonate, the solution was extracted with ethyl acetate, then washed with brine, dried over anhydrous magnesium sulfate, and then the solvent was evaporated in vacuo. Obtained by purifying the residue by NH silica gel column chromatography (hexane-ethyl acetate system), to a solution of the resultingN-[5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide (1.1 g) in tetrahydrofuran (30 ml) was added lithium aluminum hydride (0.4 g), and the solution was refluxed for 20 minutes. The solution was cooled on an ice, then ammonia solution (1 ml) and anhydrous magnesium sulfate was added, the solution was filtered, then the solvent was evaporated in vacuo. To a solution of the total amount of the resulting [5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl] [4-(2-piperidin-1-ylethoxy)benzyl]amine (crude product) in dichloromethane (15 ml) were added pyridine (0.5 ml) and acetic anhydride (0.4 ml), and the solution was stirred for 1 hour at room temperature. To the reaction solution was added a saturated aqueous solution of sodium bicarbonate, the solution was extracted with ethyl acetate, then washed with brine, dried over anhydrous magnesium sulfate, then the solvent was evaporated in vacuo. To a solution of the resultingN-[5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)benzyl]acetamide (1.3 g) in tetrahydrofuran (30 ml) was added lithium aluminum hydride (0.4 g), and the solution was refluxed for 20 minutes. The solution was cooled on an ice, then ammonia solution (1 ml) and anhydrous magnesium sulfate were added thereto, the solution was filtered, and then the solvent was evaporated in vacuo. Obtained by purifying the residue by NH silica gel column chromatography (hexane-ethyl acetate system), ethyl [5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl] [4-(2-piperidin-1-ylethoxy)benzyl]amine (570 mg) was used according to an analogous synthetic method to Example 111 to provide the title compound (480 mg).1H-NMR (400MHz, CDCl3); delta (ppm): 0.93 (t, 3H), 1.44-1.47 (m, 2H), 1.62-1.75 (m, 6H), 2.21-2.63 (m, 6H), 2.77-2.80 (m, 4H), 2.86-2.92 (m, 2H), 3.56-3.59 (m, 1H), 3.89 (s, 2H), 4.07 (t, 2H), 6.57-6.61 (m, 3H), 6.66 (d, 1H), 6.69 (d, 2H), 6.86 (d, 2H), 7.05 (d, 2H), 7.08 (d, 2H).
With thionyl chloride; In dichloromethane; at 40℃; 4-[2-(Piperidinyl)ethoxy]benzoic acid hydrochloride (55 g) is charged into a round bottom flask containing dichloromethane (200 mL) and the mixture is stirred for about 1 0 minutes. Thionyl chloride (56 mL) is added slowly and the mixture is heated to 40°C and maintained for 2-3 hours until completion of the reaction. Solvent is distilled completely under vacuum, then petroleum ether (2x 1 1 9 mL) is added to the residue and distilled completely under vacuum, to afford 4-[2- (piperidinyl)ethoxy]benzoyl chloride hydrochloride.
  • 6
  • [ 84449-80-9 ]
  • 1-[4-{2-(1-piperidinyl)ethoxy}phenylcarbonyl]-3,5-bis((E)-phenylmethylene)-4-piperidone hydrochloride [ No CAS ]
  • 7
  • [ 84449-80-9 ]
  • 3,5-bis((E)-4-methylphenylmethylene)-1-[4-{2-(1-piperidinyl)ethoxy}phenylcarbonyl]-4-piperidone hydrochloride [ No CAS ]
  • 8
  • [ 84449-80-9 ]
  • 3,5-bis((E)-4-chlorophenylmethylene)-1-[4-{2-(1-piperidinyl)ethoxy}phenylcarbonyl]-4-piperidone hydrochloride [ No CAS ]
  • 9
  • [ 84449-80-9 ]
  • 3,5-bis((E)-4-nitrophenylmethylene)-1-[4-{2-(1-piperidinyl)ethoxy}phenylcarbonyl]-4-piperidone hydrochloride [ No CAS ]
  • 10
  • [ 84449-80-9 ]
  • 2-(4-methoxy-2-(3-fluoropropyl)phenyl)-3-[4-(2-(piperidin-1-yl)ethoxy)benzoyl]-6-methoxybenzo[b]thiophene [ No CAS ]
  • 11
  • [ 84449-80-9 ]
  • 6-(tert-butyldiphenylsilyloxy)-2-dimethylamino-3-[4-(2-(piperidin-1-yl)ethoxy)benzoyl]benzo[b]thiophene [ No CAS ]
  • 12
  • [ 84449-80-9 ]
  • [ 84449-90-1 ]
  • 14
  • [ 84449-80-9 ]
  • [ 84541-36-6 ]
  • 16
  • [ 93148-78-8 ]
  • [ 84449-80-9 ]
YieldReaction ConditionsOperation in experiment
To a solution of 4-hydroxybenzoic acid ethyl ester (5.0 g) inN,N-dimethylformamide (50 ml) were sequentially added potassium carbonate (6.2 g) and 1-(2-chloroethyl)piperidine (8.3 g), and the solution was stirred for 1.5 hours at 60°C. The solution was filtered through celite pad, extracted with ethyl acetate, then sequentially washed with water and brine, dried over anhydrous magnesium sulfate, and then the solvent was evaporated in vacuo. The residue was purified by NH silica gel column chromatography (hexane-ethyl acetate system) to obtain 4-(2-piperidin-1-ylethoxy)benzoic acid ethyl ester (8.3 g). To a solution of 4-(2-piperidin-1-ylethoxy)benzoic acid ethyl ester (34 g) dissolved in ethanol (200 ml) was added an aqueous solution of 2N sodium hydroxide (100 ml), and the solution was refluxed for 1 hour. Ethanol was evaporated in vacuo, water was added and stirred, the solid that was precipitated by adding 2N hydrochloric acid (180 ml) was filtered to provide the title compound (28.2 g).1H-NMR (400MHz, DMSO-d6); delta (ppm): 1.31-1.48 (m, 1H), 1.60-1.83 (m, 5H), 2.85-3.60 (m, 6H), 4.46 (t, 2H), 7.07 (d, 2H), 7.91 (d, 2H), 10.29 (brs, 1H), 12.68 (brs, 1H).
1.36 g With methanol; sodium hydroxide;Inert atmosphere; In a round bottomed flask equipped with nitrogen inlet and magnetic stir bar, a solution of ethyl 4-(2-(piperidin-l-yl)ethoxy)benzoate (1.58 g, 5.7 mmol) in methanol (25 mL) was added. To the above solution, 8 mL of 5percent NaOH solution was added and the reaction was stirred overnight. Methanol was evaporated and 15 mL cold water was added to the residue. The precipitated solid was filtered, washed with 5 mL water and the, dried in vacuo to give 1.36 g of 1 -(2-(4-carboxyphenoxy)ethyl)piperidin-l -ium chloride (0271) lH NMR (400 MHz, Chloroform-d) delta 7.93 (d, J = 8.9 Hz, 2H), 6.85 (d, J = 8.9 Hz, 2H), 6.30 (bs, 1H), 4.84 (bs, 1H), 4.32 (q, J = 7.1 Hz, 2H), 3.86 (bs, 1H), 2.07 - 1.53 (m, 4H), 1.36 (t, J = 7.1 Hz, 2H). HPLC-MS: Expected: 250; Found: 250.
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