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[ CAS No. 4719-04-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 4719-04-4
Chemical Structure| 4719-04-4
Structure of 4719-04-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4719-04-4 ]

CAS No. :4719-04-4 MDL No. :MFCD01678788
Formula : C9H21N3O3 Boiling Point : -
Linear Structure Formula :C3N3H6(C2H4OH)3 InChI Key :HUHGPYXAVBJSJV-UHFFFAOYSA-N
M.W : 219.28 Pubchem ID :104556
Synonyms :
Chemical Name :2,2',2''-(1,3,5-Triazinane-1,3,5-triyl)triethanol

Calculated chemistry of [ 4719-04-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 67.18
TPSA : 70.41 ?2

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) : -8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : -1.65
Log Po/w (WLOGP) : -3.39
Log Po/w (MLOGP) : -1.34
Log Po/w (SILICOS-IT) : -1.47
Consensus Log Po/w : -1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.24
Solubility : 378.0 mg/ml ; 1.72 mol/l
Class : Highly soluble
Log S (Ali) : 0.68
Solubility : 1060.0 mg/ml ; 4.81 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.57
Solubility : 813.0 mg/ml ; 3.71 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 4719-04-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2810
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 4719-04-4 ]

* 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 [ 4719-04-4 ]

[ 4719-04-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 504-76-7 ]
  • [ 4719-04-4 ]
  • 2
  • [ 4719-04-4 ]
  • [ 504-76-7 ]
  • 3
  • [ 4719-04-4 ]
  • [ 108-24-7 ]
  • [ 141-43-5 ]
  • [ 71545-63-6 ]
  • [ 71545-64-7 ]
  • 4
  • [ 4719-04-4 ]
  • [ 108-24-7 ]
  • [ 71545-63-6 ]
  • [ 121-82-4 ]
  • [ 76237-14-4 ]
  • 6
  • [ 4719-04-4 ]
  • [ 908382-43-4 ]
  • [ 1009308-69-3 ]
YieldReaction ConditionsOperation in experiment
80% In ethanol; for 16.0h;Heating / reflux; 1-(4-Fluoro-phenyl)-2-(2-fluoro-pyridin-4-yl)-ethan-1,2-dion-1-oxime (7.87 g) was mixed with 1,3,5- tris-2-hydroxyethyl-1,3,5-hexahydrotriazine (2.85 g) in EtOH (150 mL) and refluxed for 16 h (overnight). Ethanol was removed in a rotary evaporator. The oily, sticky residue could by used directly for the following process. The product crystallizes after adding ether. In case the crystals are too sticky the ether can be combined with ethanol (95:5). The filtered crystals can be washed with Ether/EtOH (95:5). Yield 7.6 g (80%); Purity (HPLC) : > 99,9% GC-MS: 70 eV EI-MS: 301 (1 00); 270(21); 256(26); 243(5); 215(5), 202(6), 121 (10)
  • 7
  • [ 4719-04-4 ]
  • [ 574-15-2 ]
  • 1-(2-hydroxyethyl)-4,5-diphenyl-1H-imidazole 3-oxide [ No CAS ]
  • 8
  • [ 4719-04-4 ]
  • [ 57-71-6 ]
  • 4,5-dimethyl-1H-imidazole-1-ethanol 3-oxide [ No CAS ]
  • 9
  • [ 29024-92-8 ]
  • [ 4719-04-4 ]
  • 5-methyl-4-phenyl-1H-imidazole-1-ethanol 3-oxide [ No CAS ]
  • 10
  • [ 4719-04-4 ]
  • [ 17019-26-0 ]
  • 4-methyl-5-phenyl-1H-imidazole-1-ethanol 3-oxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
The dithiazine was reacted with a 10 molar excess of a 6N aqueous solution of sodium hydroxide at 80 C for two hours. Analysis by 13 C NMR of the resulting product showed formation of 1,3,5-tri(2-hydroxyethyl)hexahydro-S-triazine and approximately 10 wt % of an unidentified sulfur-containing compound. The ethanolamine-hydrosulfide salt was separately reacted with an excess of sodium hydroxide at 80 C. for two hours. Analysis of the resulting product showed that uncomplexed ethanolamine was formed.
  • 12
  • [ 112-77-6 ]
  • [ 4719-04-4 ]
  • [ 105263-49-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dichloromethane; water; EXAMPLE 1 1,3,5-Triazine-1,3,5(2H, 4H, 6H)triethanol Monooleate 1,3,5-Tris(2-hydroxyethyl)perhydro-s-tria-zine (21.6 g, 0.1 mole) and potassium carbonate (35 g) are combined in a mixture of 50 ml of water and 150 ml of methylene chloride at 0 C. Oleic acid chloride (30 g, 0.1 mole) in 50 ml of methylene chloride is added at a rate such that the reaction mixture is retained at a temperature below about 10 C. After complete addition, the mixture is stirred at 0 C. for 15 hours and then at about 25 C. for an additional 16 hours. The organic layer is separated, dried over magnesium sulfate and concentrated to a yellow oil. Analysis by infrared spectroscopy and nuclear magnetic resonance spectroscopy identify the product as 1,3,5-triazine-1,3,5-(2H, 4H, 6H)triethanol monooleate.
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