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[ CAS No. 6938-06-3 ] {[proInfo.proName]}

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Chemical Structure| 6938-06-3
Chemical Structure| 6938-06-3
Structure of 6938-06-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6938-06-3 ]

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Product Details of [ 6938-06-3 ]

CAS No. :6938-06-3 MDL No. :MFCD00006390
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DQULIMIQTCDUAN-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :81353
Synonyms :

Calculated chemistry of [ 6938-06-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.94
TPSA : 39.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.725 mg/ml ; 0.00405 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.334 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.087 mg/ml ; 0.000485 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 6938-06-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6938-06-3 ]

* 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 [ 6938-06-3 ]

[ 6938-06-3 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 59-67-6 ]
  • [ 71-36-3 ]
  • [ 6938-06-3 ]
YieldReaction ConditionsOperation in experiment
80% With sulfuric acid; In benzene; for 8.0h;Reflux; General procedure: To the solution of n-butyl alcohol (110 mL) andbenzene (30 mL) which contained compounds of I(0.2 mol), concentrated sulfuric acid (98percent, d = 1.84)was added and stirred. The mixture was heated toreflux with a water separator and stirred for 8 hours,then the excess n-butyl alcohol and benzene wasdistillated out, the residuum was pour into ice water(150 mL) and neutralized to pH = 7?8 with saturatedsodium carbonate solution. The water solution wasextracted with isopropyl ether (3 × 100 mL). Thecombined extract solution was dried overnight byanhydrous magnesium sulfate and filtered. The filtratewas distillated out first the isopropyl ether thendistillated out the ester of II under vacuum.
With NaOH; In toluene; Example 3Preparation of Butyl Nicotinate in a Pressure Reactorn-Butanol (177.6 g, 2.4 mol), nicotinic Acid (98.4 g, 0.8 mol) and toluene (45.0 g) were charged to a 450 ml pressure reactor kettle and equipped with mechanical stir, a pressure take-out trap, and a thermocouple.The reactor was sparged with nitrogen and heated to 116° C., sealed, then heated to 200° C. and held for 6 hours.The mixture was then removed from the reaction kettle and volatiles removed under vacuum on a rotary evaporator at 60° C.The product was then purified by combining it with 50.0 g toluene and 60.1 g 4.4percent NaOH solution in a 500 mL separatory funnel.The organic layer was then separated, dried over 5 g MgSO4 and solvents removed under vacuum on a rotary evaporator at 60° C. to yield the desired product.
With sulfuric acid; Example 1Preparation of Butyl Nicotinate Using Sulfuric Acid CatalystNicotinic Acid (3.0 g, 24.4 mmol) and n-butanol (9.0 g, 122 mmol) were mixed together at room temperature in a 2-neck 25 mL round bottom flask equipped with a magnetic stir bar and reflux condenser under an atmosphere of N2.Sulfuric acid (3.59 g, 36.6 mmol) was added dropwise to the flask over a period of 30 min.Once the addition was complete, the reaction mixture was heated to 85° C. and held for 2 hours.The reaction mixture was allowed to cool and poured over ice.The resulting solution was neutralized with K2CO3 and extracted with EtOAc (2*75 mL).The organic layer was dried over MgSO4, filtered, and concentrated to yield a light yellow liquid. 1H NMR (500 MHz, CDCl3): 9.229 ppm (s), 8.774 ppm (d), 8.305 (d), 7.391 (t), 4.369 (t), 1.762 (m), 1.484 (m), 0.991 (t). IR: 2956.6, 1719.5, 1590.8, and 705.1 cm-1.
In Hg; n-heptane; Example 2Preparation of Butyl Nicotinate Using Recyclable Alkylbenzene Sulfonic Acid CatalystNicotinic Acid (24.6 g, 0.2 mol), n-butanol (100.0 g, 1.33 mol) and heptane (20.1 g) were charged to a 500 mL reaction kettle and equipped with mechanical stir, a Dean-Stark trap, and thermocouple.The mixture was stirred at 300 rpm under nitrogen atmosphere and alkylbenzenesulfonic acid (480 mw, 120 g, 0.25 mol) was added dropwise through an addition funnel over 2 hours.The mixture was heated to 115° C. and held for 3 hours.A second portion of Nicotinic Acid (24.6 g, 0.2 mol) was added through a powder funnel and the temperature was increased to 150° C. and vacuum was applied to -29.5 in Hg and held for 1 hour.The distillate was then taken and solvents removed under vacuum on a rotary evaporator to yield the desired product.This process was repeated 2 additional times using the same Alkylbenzenesulfonic acid.
In toluene; Example 16Preparation of Butyl Nicotinate in a Pressure Reactor without Aqueous ExtractionN-butanol (133.2 g, 1.8 mol), nicotinic acid (73.8 g, 0.6 mol) and toluene (45.0 g) were charged to a 450 mL pressure reactor kettle equipped with mechanical stir, a pressure take-out trap, and a thermocouple.The reactor was sparged with nitrogen and heated to 116° C., sealed, then heated to 220° C. and held for 6 hours.The mixture was then removed from the reaction kettle and volatiles removed under vacuum on a rotary evaporator at 60° C.The product was then filtered through celite on a Buchner funnel. 103.4 g product was obtained.

  • 2
  • [ 59-67-6 ]
  • [ 6938-06-3 ]
  • 3
  • [ 100-26-5 ]
  • [ 71-36-3 ]
  • [ 6938-06-3 ]
  • 6
  • [ 6938-06-3 ]
  • (+/-)-piperidine-3-carboxylic acid butyl ester [ No CAS ]
  • 11
  • [ 626-55-1 ]
  • [ 201230-82-2 ]
  • [ 71-36-3 ]
  • [ 6938-06-3 ]
YieldReaction ConditionsOperation in experiment
With N,N,N,N,-tetramethylethylenediamine;(9-benzylfluoren-9-yl)dicyclohexylphosphine; palladium diacetate; at 115℃; under 18751.9 Torr; for 20.0h;Autoclave;Product distribution / selectivity; (i) Alkoxycarbonylation reactions of different aryl bromides using different phosphonium salts 0.0025 mmol Pd(OAc)2, 0.0075 mmol ligand (phosphonium salt) and 0.385 mmol TMEDA were diluted with n-butanol to a total volume of 10 ml. 0.5 mmol of each substrate was introduced directly in the autoclaves, and then 1 ml of the catalyst solution was added to the autoclave. After purging with carbon monoxide the pressure was set to 25 bar CO and the autoclave was stirred while warming up to 115°C. The reactions were hold at 115°C for 20h. After cooling down and releasing the pressure the raw mixtures were filtered through a short path of Al2O3 and the conversion was determined via GC.
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