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[ CAS No. 33027-66-6 ] {[proInfo.proName]}

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Chemical Structure| 33027-66-6
Chemical Structure| 33027-66-6
Structure of 33027-66-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33027-66-6 ]

CAS No. :33027-66-6 MDL No. :MFCD28386107
Formula : C2H5F5N3OP3 Boiling Point : -
Linear Structure Formula :- InChI Key :CBTAIOOTRCAMBD-UHFFFAOYSA-N
M.W : 274.99 Pubchem ID :23419249
Synonyms :

Calculated chemistry of [ 33027-66-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.32
TPSA : 75.74 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 6.68
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : 6.3
Consensus Log Po/w : 3.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0503 mg/ml ; 0.000183 mol/l
Class : Soluble
Log S (Ali) : -4.97
Solubility : 0.00294 mg/ml ; 0.0000107 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.29
Solubility : 1.42 mg/ml ; 0.00515 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.01

Safety of [ 33027-66-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P273-P264-P280-P391-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1760
Hazard Statements:H314-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 33027-66-6 ]

* 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 [ 33027-66-6 ]

[ 33027-66-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 141-52-6 ]
  • [ 33027-66-6 ]
YieldReaction ConditionsOperation in experiment
With hexafluorophosphazene In diethyl ether
With 2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine; pyridine hydrogenfluoride In acetonitrile at 81℃; for 6h; 1 Example 1 A mixture of 55.84 g of pyridine hydrofluoric acid (about 0.2 mol)Of a 500 ml four-necked round bottom flask placed in a cold trap,The four ports of the flask are connected to a constant pressure dropping funnel,Electric stirrer,Thermometers and condensers with drying tubes,The cold trap temperature is set to -32 ° C,17.38 g of hexachlorocyclotriphosphazene (0.05 mol) was dissolved in 200 ml of acetonitrile,The acetonitrile solution containing hexachlorocyclotriphosphazene was slowly added dropwise to the pyridine hydrofluoric acid salt through a constant pressure dropping funnel,To ensure that the thermometer shows the temperature stability (-32 ),The whole dripping process lasted for 1.5 h,After the drop is finished, the cold trap is closed,Continue to stir 0.5h,The flask was removed from the cold trap and allowed to stand at room temperature for 2 h,The reaction is over.Appropriate heating to the reaction solution to 37 after the start of filtration,The resulting filtrate was cooled,Cooling temperature 5 cooling time 4h until no more solid precipitation,The solid of hexafluorocyclotriphosphazene was filtered,With a small amount of acetonitrile low temperature leaching to get more pure hexafluorocyclotriphosphazene.With electric stirrer,Thermometer and condenser in a 500 ml three-necked flaskThe above product hexafluorocyclotriphosphazene and the product containing 3.40 g (0.05 mol)Sodium ethoxideAcetonitrile solution 200ml,The system was heated to reflux (81 ° C)After refluxing for 6 hours, the mixture was heated to obtain a mixed solution containing 1-ethoxy-1,3,3,5,5-pentafluorocyclotriphosphazene,The mixed solution is subjected to a series of purification processes such as distillation to obtain a relatively pure product 1-ethoxy-1,3,3,5,5-pentafluorocyclotriphosphazene.
54 g With hexafluorophosphazene In 1,4-dioxane at -10 - 0℃; for 5h; 1; 2; 3; 4; 5 Etherification reaction 60 ml of hexafluorocyclotriphosphazene was added to a 250 ml three-necked flask equipped with magnetic stirring, 120 g of methyl tert-butyl ether was stirred, and the temperature was lowered to -10 ~ 0 degrees. 15 g of solid sodium ethoxide was slowly added by a solid feeder. The mixture was kept at -10 ~ 0 degree for 5 hours, filtered, and the filtrate was subjected to atmospheric distillation to obtain 54 g of product, and the HPLC purity was 99.5%.
  • 2
  • [ 13053-91-3 ]
  • [ 33027-66-6 ]
YieldReaction ConditionsOperation in experiment
99.6% With n-butylammonium methanoate; sodium fluoride In hexane at 150℃; for 20h; 8 Example 8 Dissolve 27.5 g of crystals of ethoxypentachlorocyclotriphosphazene in 200 ml of n-hexane to form an ethoxy pentachloro-cyclophosphazene solution, and add 27 g of sodium fluoride as a fluorinating agent to the solution.2g of butylamine formate was added as a catalyst and reacted at 150°C for 20h.After filtration and distillation under reduced pressure, the phosphazene derivative ethoxypentafluorocyclotriphosphazene was obtained in a yield of 99.6%.
With sodium fluoride In acetonitrile at 80℃; for 5h; 1 Example 1 Example 1 To the above obtained ethoxypentachloro cyclotriphosphazene in 200g of acetonitrile, 210g NaF was added at constant stirring at a temperature of 80 ° C. The fluorination reaction lasted for 5 hours. The reaction was distilled to give ethoxypentafluoro cyclotriphosphazene (PNF2) 3.
With sodium fluoride; 1-methyl-3-(prop-2-enyl)-1H-imidazol-3-ium tetrafluoroborate at 130℃; for 12h; 2 Take 0.1 mole ethoxy pentachloride cyclotriphosphazene and add it into a flask with 100 ml 1-allyl-3-methylimidazolium tetrafluoroborate ionic liquid and then add 1 mole sodium fluoride. Fluoridate 12 hours at 130° C. and then distill at 160° C. to get high-purity pentafluoro ethoxy cyclotriphosphazene.
  • 3
  • [ 64-17-5 ]
  • [ 33027-66-6 ]
YieldReaction ConditionsOperation in experiment
96.17% With hexafluorocyclotriphosphazene; potassium etoxide In methanol at 50℃; for 1h; 1-4 The above reaction solution was added to 100 mL of methanol, and an ethanol solution containing 4.74 g (69.7 mmol) of sodium ethoxide was added under constant stirring, and the reaction was carried out at 50 °C for 1 h. After completion of the reaction, filtration was performed to obtain 15.2 g (55.3 mmol) of 1-ethoxy-1,3,3,5,5-pentafluorocyclotriphosphazene 15.2 g (55.3 mmol) with a yield of 96.17%.
49% With hexafluorocyclotriphosphazene; triethylamine In methanol; acetonitrile at 0℃; for 1h; Inert atmosphere; Cooling with ice; 4 Example 4 In a nitrogen stream, 500mL three-necked flask phosphazenium hexafluorophosphate (TokYoChemicalIndustrYCo., Ltd. Product) 40.0g (0.16mol), triethylamine 16.19g (0.16mol) and acetonitrile 200mL, and cooled to in an ice / methanol bath 0 .Ethanol 7.37g was dropped at 0 (0.16mol).Then, while maintaining 0 for 1 hour reaction.Internal standard using single-fluorophenyl and 19F-NMR to confirm the state of the reaction, the desired product of the results for the reaction conversion was 60%, and generate 11% of disubstituted.After completion of the reaction, by dispensing or purified by distillation under reduced pressure, 49% yield of the colorless compound (c1) 21.56g.
With hexafluorocyclotriphosphazene; tetrabutylammonium bromide; anhydrous sodium carbonate; potassium iodide In hexane at 30℃; for 4h; 1-5 Example 5.a method for preparing pentafluoroethoxycyclotriphosphazene,Including the following steps: First, with a power mixer,Reflux condenserIn a 2000 ml three-necked flask of a thermometer, 600 g of an organic solvent of n-hexane was added.The reactant hexafluorocyclotriphosphazene 200g and ethanol 37g,And adding the main catalyst KI 10g, cocatalyst tetrabutylammonium bromide 10g,The acid binding agent sodium carbonate 85g, the reaction temperature is controlled at 30 ° C, the reaction is 4 hours,After the reaction was completed, a reaction liquid was obtained. Sampling analysis of purity,The content of pentafluoroethoxycyclotriphosphazene was 26.3%.The conversion rate of hexafluorocyclotriphosphazene was 97.77%. two,The reaction solution was filtered to obtain a filtrate.The filtrate was rectified to obtain a high purity (99.9%) of the desired product of pentafluoroethoxycyclotriphosphazene.
  • 4
  • [ 15599-91-4 ]
  • [ 141-52-6 ]
  • [ 33027-66-6 ]
YieldReaction ConditionsOperation in experiment
In ethanol for 20h; 2.II Step Synthesis of ethoxy (pentafluoro) cyclotriphosphazene A 25 mL round bottom flask was charged with 10.00 g (40.17 mmol) hexafluorocyclotriphosphazene,10 mL of absolute ethanol,218.7 mg (4.01 mmol) sodium ethoxide,Stirring,The reaction was stirred at room temperature for 1-3 hours,Decompression to give ethoxy (pentafluoro) cyclotriphosphazene.
  • 5
  • [ 64-17-5 ]
  • [ 15599-91-4 ]
  • [ 33027-66-6 ]
YieldReaction ConditionsOperation in experiment
69.6% With ammonia In benzene at 10℃; for 2h; 2.3; 2.4 Example 2 (1) First, the molar ratio of hexachlorocyclotriphosphazene to sodium fluoride is 1:6, and the weight of ethyl acetate and hexachlorocyclotriphosphazeneThe ratio of 2:1 ratio is charged to a 2000 mL three-neck flask equipped with an electric stirrer, reflux condenser, and thermometer.200 g of hexachlorocyclotriphosphazene, 145 g of sodium fluoride and 400 g of ethyl acetate, followed by controlling the temperature of the reaction vessel at 10° C., andThe reaction was carried out at this temperature for 3 h to obtain a reaction solution containing hexafluorocyclotriphosphazene;(2) Then add 1600 g to the reaction vessel according to the proportion of water that is 4 times the weight of ethyl acetate in step (1).In water, after the solids in the reaction solution are completely dissolved, the liquid is separated and left to stand, an organic phase containing hexafluorocyclotriphosphazene is obtained, and the organic phase isDistillation to give hexafluorocyclotriphosphazene 130g; (3) The molar ratio of hexafluorocyclotriphosphazene, ethanol and ammonia is then: hexafluorocyclotriphosphazene: ethanol: ammonia = 1:1:1, and a weight ratio of benzene to hexafluorocyclotriphosphazene of 3:1, 130 g of hexafluorocyclotriphosphazene, 24 g of ethanol,390g of benzene was added to another reaction vessel and ammonia gas was introduced, and then the temperature of the reaction vessel was controlled at 10°C and at this temperatureThe reaction was carried out for 2 hours to obtain a reaction solution containing pentafluoroethoxy cyclotriphosphazene;(4) Next, the reaction solution obtained in step (3) was fractionated to obtain 110 g of pentafluoroethoxy cyclotriphosphazene.The molar yield of the pentafluoroethoxytriphosphazene of this example was 69.6%.
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