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[ CAS No. 6268-43-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6268-43-5
Chemical Structure| 6268-43-5
Structure of 6268-43-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6268-43-5 ]

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Product Citations

Product Details of [ 6268-43-5 ]

CAS No. :6268-43-5 MDL No. :MFCD00233705
Formula : C11H10N4O Boiling Point : No data available
Linear Structure Formula :- InChI Key :FOQXHWCMYZXOGZ-UHFFFAOYSA-N
M.W : 214.22 Pubchem ID :80445
Synonyms :

Calculated chemistry of [ 6268-43-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.75
TPSA : 66.91 ?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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.2 mg/ml ; 0.00558 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.17 mg/ml ; 0.00545 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0126 mg/ml ; 0.000059 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 6268-43-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6268-43-5 ]

* 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 [ 6268-43-5 ]

[ 6268-43-5 ] Synthesis Path-Downstream   1~15

  • 2
  • [ 504-29-0 ]
  • [ 57-13-6 ]
  • [ 6268-43-5 ]
YieldReaction ConditionsOperation in experiment
62% With iron(II,III) oxide; ferric hydroxide; In para-xylene; at 140℃; for 60.0h; 1 ,3-di(Pyridin-2-yl)urea (5a) was synthesised via the reaction of triphosgene (1 .0 g, 3.37 mmol) with 2-aminopyridine (6a) (1.576 g, 16.74 mmol) in the presence of DMAP (2.44 g, 20.01 mmol) in 0H2012(15.0 mL) at room temperature for 36 h. 5a was equally synthesised via Fe(OH)3Fe304-catalysed(0.060 g, 0.052 mmol) reaction of 2-aminopyridine (6a) (0.376 g, 4.0 mmol) with urea (3b) (0.120 g,2.0 mmol) in p-xylene at 140 00 for 2.5 days and obtained in 62% (0.266 g, 1.24 mmol) yield.26 White crystals; m.p. 175 c 130-NMR (100 MHz, DMSO-d6): : 152.4, 151.9, 147.3, 138.4, 118.1, 112.4.
  • 3
  • [ 13114-64-2 ]
  • [ 78-39-7 ]
  • [ 5255-67-4 ]
  • [ 6268-43-5 ]
  • 4
  • [ 13114-64-2 ]
  • [ 122-51-0 ]
  • [ 5255-67-4 ]
  • [ 6268-43-5 ]
  • 5
  • [ 6268-43-5 ]
  • [ 718-33-2 ]
  • 6
  • [ 6268-43-5 ]
  • <i>N</i>,<i>N</i>'-bis-(1-oxy-[2]pyridyl)-urea [ No CAS ]
  • 7
  • [ 1212-30-2 ]
  • [ 6268-43-5 ]
  • 8
  • [ 504-29-0 ]
  • [ 65478-59-3 ]
  • [ 6268-43-5 ]
  • 9
  • [ 504-29-0 ]
  • [ 24424-99-5 ]
  • [ 6268-43-5 ]
  • [ 38427-94-0 ]
  • 10
  • [ 504-29-0 ]
  • [ 88091-68-3 ]
  • [ 6268-43-5 ]
  • 2-(4-nitrophenyl)ethyl N-(pyridin-2-yl)carbamate [ No CAS ]
  • bis<2-(4-nitrophenyl)ethyl>carbonate [ No CAS ]
  • bis<2-(4-nitrophenyl)ethyl> N-(pyridin-2-yl)imidodicarbonate [ No CAS ]
  • 12
  • [ 88091-68-3 ]
  • [ 6268-43-5 ]
  • 2-(4-nitrophenyl)ethyl N-(pyridin-2-yl)carbamate [ No CAS ]
  • bis<2-(4-nitrophenyl)ethyl>carbonate [ No CAS ]
  • bis<2-(4-nitrophenyl)ethyl> N-(pyridin-2-yl)imidodicarbonate [ No CAS ]
  • 13
  • [ 65478-59-3 ]
  • [ 33471-48-6 ]
  • [ 6268-43-5 ]
  • 1-(2-oxido-3-pyridazinyl)-3-(2-pyridyl)urea [ No CAS ]
  • [ 18510-73-1 ]
  • 14
  • [ 17377-08-1 ]
  • [ 5255-67-4 ]
  • [ 6268-43-5 ]
YieldReaction ConditionsOperation in experiment
With diethylene glycol dimethyl ether; cesium fluoride; at 100℃; for 20.0h;Schlenk technique; Glovebox; General procedure: In the glove box, add aniline (1mmol), CsF (2mol), and diglyme (3mL) to the 10ml Schlenk bottle, and replace the air with CO2. Connect the Schlenk bottle with a CO2 balloon, and then PMHS with a syringe (4.5 mmol) was poured into a reaction flask and placed in an oil bath and stirred at 100 C for 20 hours. After the reaction was completed, the temperature was lowered to room temperature, and then poured into 30 mL of H2O, and a large amount of precipitate was immediately obtained, and then a large amount of solid powder was obtained by suction filtration. The solid powder was washed with n-hexane (3 x 5 mL) to remove unreacted raw materials, and then ethyl acetate was used. (3 x 10 mL) washed the solid powder. The ethyl acetate layer was collected, dried over anhydrous magnesium sulfate, and then subjected to vacuum rotary evaporation to obtain a pure product in an isolated yield of 96%.
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