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[ CAS No. 71-33-0 ] 1,3,5-Triazine-2,4(1H,3H)-dione

Cat. No.: A127298
Chemical Structure| 71-33-0
Chemical Structure| 71-33-0
Structure of 71-33-0 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $45.00 Inquiry Inquiry
95% 250mg $88.00 Inquiry Inquiry
95% 1g $212.00 Inquiry Inquiry
95% 5g $1052.00 Inquiry Inquiry

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

Quality Control of [ 71-33-0 ]

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Product Details of [ 71-33-0 ]

CAS No. :71-33-0 MDL No. :MFCD00023157
Formula : C3H3N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GEWRKGDRYZIFNP-UHFFFAOYSA-N
M.W : 113.07 Pubchem ID :6275
Synonyms :

Calculated chemistry of [ 71-33-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 25.48
TPSA : 78.61 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) : -8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.12
Log Po/w (XLOGP3) : -1.87
Log Po/w (WLOGP) : -1.54
Log Po/w (MLOGP) : -1.68
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : -0.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.08
Solubility : 137.0 mg/ml ; 1.21 mol/l
Class : Highly soluble
Log S (Ali) : 0.74
Solubility : 619.0 mg/ml ; 5.48 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.04
Solubility : 10.4 mg/ml ; 0.092 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 71-33-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 71-33-0 ]

* 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 [ 71-33-0 ]

[ 71-33-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 186581-53-3 ]
  • [ 71-33-0 ]
  • [ 873-48-3 ]
  • 3
  • [ 1898-72-2 ]
  • [ 71-33-0 ]
  • 5
  • [ 186581-53-3 ]
  • [ 67-56-1 ]
  • [ 71-33-0 ]
  • [ 89532-11-6 ]
YieldReaction ConditionsOperation in experiment
48% A solution of sodium methoxide in methanol (2.17M-2.76 ml; 6 mmol) was added to a suspension of the urea (Intermediate 29, 700 mg; 2 mmol) in methanol (10 ml) at 23. The mixture was stirred under nitrogen for 1.5 h then poured into 15% phosphate buffer solution (200 ml) and extracted with chloroform (3*100 ml) and ethyl acetate (100 ml). The combined, dried extracts were evaporated and the residue triturated with ethyl acetate to give the triazinedione (305 mg; 48%) as a cream solid with m.p. >250.
d. 4-Dimethylamino-1-ethyl-1,3,5-triazine-2,6-dione. The triazinone from (c) (0.5 g) was heated in an oil bath at 220 C for 10 minutes. The cooled product was recrystallized from ethanol to give the triazine-dione having a melting point of 233-235 C (decomp.).
Among the compounds of formula (II), mention may be made especially of the following preferred compounds: parabanic acid ... 1-methyluracil 3-methyluracil 5-methyluracil 1,3-dimethyluracil 5-azauracil 6-azauracil 5-fluorouracil 6-fluorouracil ...
  • 10
  • silver-salt of/the/ 4,6-dioxo-1,4,5,6-tetrahydro-<1,3,5>triazine-2-carboxylic acid [ No CAS ]
  • [ 71-33-0 ]
  • 11
  • [ 71-33-0 ]
  • [ 7732-18-5 ]
  • sodium-amalgam [ No CAS ]
  • acid [ No CAS ]
  • [ 27032-78-6 ]
  • 12
  • [ 71-33-0 ]
  • [ 108-13-4 ]
  • 1,2,3,4,5,6-hexahydro-6-(dicarbamoylmethyl)-1,3,5-triazine-2,4-dione [ No CAS ]
  • 13
  • [ 71-33-0 ]
  • [ 95-54-5 ]
  • 1,2,3,4,5,6-hexahydro-6-(3',4'-diaminophenyl)-1,3,5-triazine-2,4-dione [ No CAS ]
  • 14
  • [ 71-33-0 ]
  • [ 2829-26-7 ]
  • 6-(4-{N'-[1-(4-Chloro-phenyl)-meth-(E)-ylidene]-hydrazino}-phenyl)-[1,3,5]triazinane-2,4-dione [ No CAS ]
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