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[ CAS No. 848641-69-0 ] {[proInfo.proName]}

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Chemical Structure| 848641-69-0
Chemical Structure| 848641-69-0
Structure of 848641-69-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 848641-69-0 ]

CAS No. :848641-69-0 MDL No. :MFCD09953486
Formula : C10H21N2O4P Boiling Point : -
Linear Structure Formula :- InChI Key :HQWOEDCLDNFWEV-UHFFFAOYSA-M
M.W : 264.26 Pubchem ID :53316406
Synonyms :

Calculated chemistry of [ 848641-69-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.7
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.9
TPSA : 77.21 Ų

Pharmacokinetics

GI absorption : High
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) : -7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.66
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 9.02 mg/ml ; 0.0341 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 12.1 mg/ml ; 0.0459 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 52.0 mg/ml ; 0.197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.92

Safety of [ 848641-69-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 848641-69-0 ]

* 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 [ 848641-69-0 ]

[ 848641-69-0 ] Synthesis Path-Downstream   1~12

  • 2
  • [ 616-47-7 ]
  • [ 78-40-0 ]
  • [ 848641-69-0 ]
YieldReaction ConditionsOperation in experiment
99% In water at 130℃; for 14h; Inventive Examples El and E2 Triethylphosphate (929 g, 5.0 mole) was added dropwise over 2 hours to a reaction vessel containing N-methylimidazole (411 g, 5.0 mole) and water (El: 50 mL; E2: 100 mL). Afierwards the reaction mixture was heated up to 130° C. and stirred under reflux for 14 h. Then, the volatile parts were removed under reduced pressure with a rotary evaporator. In each case, 1 -ethyl-3-methylimidazole diethylphosphate was obtained in 99% yield.
97.3% at 100℃; for 36h; Synthesis of 3-Ethyl-1-methylimidazoliumDiethyl Phosphate (IL2) A mixture of 1-methylimidazole (100 mL, 1.25 mol) andtriethylphosphate (235 mL, 1.38 mol) was heated at 1008C for36 h. After cooling to room temperature, the reaction mixturewas washed with diethyl ether and the recovered liquid wasfurther purified by hydrodistillation for 4 h. The recoveredyellowish liquid (3.22 g, 97.3 %) was characterised by1H NMR and 13C NMR analysis.dH (250 MHz, D2O) 9.87 (s, 1H), 7.97 (s, 1H), 7.87 (s, 1H),4.23 (q, 2H), 3.89 (s, 3H), 3.64 (m, 4H), 1.40 (t, 3H), 1.05 (t, 6H).dC (63 MHz, D2O) 136.9, 123.5, 121.9, 58.9, 43.9, 35.5,16.6, 15.1.
at 140℃; Inert atmosphere;
at 150℃; for 15h; Inert atmosphere;
at 120℃; for 0.333333h; Microwave irradiation;
In acetonitrile at 0℃;
at 80 - 150℃; for 18h;
at 2899.99℃; for 24h; Sealed tube; Darkness; 2.2. Synthesis of the [EMIm][DEP] 1-Ethyl-3-methylimidazolium diethylphosphate (CAS number848641-69-0; purity N 98%) was synthesized at QUILL (Queen's UniversityIonic Liquid Laboratories) by following the methodology reportedbelow which is comparable to that reported originally in the literature[21,22]. Briefly, N-methylimidazole (8.2 g, 0.1 mol) and an equimolaramount of triethyl phosphate (18.2 g, 0.1 mol) were added to a Cariustube and flushedwith nitrogen. After sealing and covering in aluminumfoil the tube was then heated to 373.15 K for 24 h. The resulting liquidwas washed with diethyl ether (3 × 20 cm3) at room temperaturefollowed by drying under reduced pressure (1 Pa) at 353 K overnightto remove starting materials and solvent residues. After washing anddrying the ionic liquid resulting yield was 21.9 g, 83%. Before measurements,the sample was again dried and degassed under low pressure(1 Pa) at temperatures not exceeding 373 K. IL was kept under a nitrogenatmosphere and then usedwithout any further purification. The purityof the samplewas firstly estimated by considering thewater level inthe sample (lower than 0.01 wt/wt% (or 100 ppm) by Karl Fischer Coulometrictitration using an 899 Coulometer, Metrohm) and by comparing 1H and 13C NMR spectra recorded at 293 K on a BrukerAvance DPX spectrometer at respectively 300 MHz and 75 MHz withthose published by either Kuhlmann et al. [22] or Hiraga et al. [23] asshown in the Figs. S1 and S2 of the supporting information (SI).

  • 3
  • [ 848641-69-0 ]
  • [ 110-15-6 ]
  • [ 1121-07-9 ]
  • [ 2314-78-5 ]
YieldReaction ConditionsOperation in experiment
1: 67.9 %Chromat. 2: 8.7 %Chromat. With carbon dioxide at 150℃; for 18h; Green chemistry;
  • 4
  • [ 848641-69-0 ]
  • sodium metavanadate [ No CAS ]
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 7.5C6H11N2(1+)*0.5Na(1+)*2(V10O26(OH)2)(4-) [ No CAS ]
  • 9C4H10O4P(1-)*6C6H11N2(1+)*Na(1+)*U8V6O38(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
  • 5
  • [ 848641-69-0 ]
  • Sodium orthovanadate [ No CAS ]
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 9C4H10O4P(1-)*6C6H11N2(1+)*U6V3O24(3+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
  • 6
  • [ 848641-69-0 ]
  • [ 10213-10-2 ]
  • uranyl nirate hexahydrate [ No CAS ]
  • vanadyl(IV) sulfate hydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 8C4H10O4P(1-)*4C6H11N2(1+)*H2O*U6V2WO24(4+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
  • 7
  • [ 848641-69-0 ]
  • sodium metavanadate [ No CAS ]
  • uranyl nirate hexahydrate [ No CAS ]
  • vanadyl(IV) sulfate hydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 17C4H10O4P(1-)*13C6H11N2(1+)*10.5H2O*O76U16V12(4+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
  • 8
  • [ 848641-69-0 ]
  • Sodium orthovanadate [ No CAS ]
  • uranyl nirate hexahydrate [ No CAS ]
  • vanadyl(IV) sulfate hydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 17C4H10O4P(1-)*13C6H11N2(1+)*10.5H2O*O76U16V12(4+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
  • 9
  • [ 848641-69-0 ]
  • Sodium orthovanadate [ No CAS ]
  • uranyl nirate hexahydrate [ No CAS ]
  • vanadyl(IV) sulfate hydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 9C4H10O4P(1-)*6C6H11N2(1+)*U6V3O24(3+) [ No CAS ]
  • 17C4H10O4P(1-)*13C6H11N2(1+)*10.5H2O*O76U16V12(4+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
  • 10
  • [ 848641-69-0 ]
  • sodium metavanadate [ No CAS ]
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 10C4H10O4P(1-)*7C6H11N2(1+)*3H2O*H(1+)*U8V6O38(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
  • 11
  • [ 848641-69-0 ]
  • sodium metavanadate [ No CAS ]
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 9C4H10O4P(1-)*6C6H11N2(1+)*Na(1+)*U8V6O38(2+) [ No CAS ]
  • 10C4H10O4P(1-)*7C6H11N2(1+)*3H2O*H(1+)*U8V6O38(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
  • 12
  • [ 848641-69-0 ]
  • Sodium orthovanadate [ No CAS ]
  • uranyl nirate hexahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 9C4H10O4P(1-)*6C6H11N2(1+)*Na(1+)*U8V6O38(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 80℃; for 24h; Sealed tube;
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