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[ CAS No. 1502-46-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 1502-46-1
Chemical Structure| 1502-46-1
Chemical Structure| 1502-46-1
Structure of 1502-46-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1502-46-1 ]

CAS No. :1502-46-1 MDL No. :N/A
Formula : C6H3N7O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PBKYCCOBOHDCIT-UHFFFAOYSA-N
M.W : 221.13 Pubchem ID :291317
Synonyms :

Calculated chemistry of [ 1502-46-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 50.15
TPSA : 141.66 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) : -8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.59
Log Po/w (XLOGP3) : -1.45
Log Po/w (WLOGP) : -2.66
Log Po/w (MLOGP) : -1.71
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : -1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 27.9 mg/ml ; 0.126 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 21.1 mg/ml ; 0.0952 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.63
Solubility : 5.2 mg/ml ; 0.0235 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 1502-46-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 UN#:3263
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1502-46-1 ]

* 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 [ 1502-46-1 ]

[ 1502-46-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 908094-01-9 ]
  • [ 1502-46-1 ]
  • 1,4,7-trimethyl-1<i>H</i>,4<i>H</i>,7<i>H</i>-1,3,4,6,7,9,9b-heptaaza-phenalene-2,5,8-trione [ No CAS ]
YieldReaction ConditionsOperation in experiment
With diethyl ether
  • 2
  • [ 3576-88-3 ]
  • [ 1502-46-1 ]
YieldReaction ConditionsOperation in experiment
Man erhitzt, solange noch Gase entweichen, und loest den Rueckstand in heisser konz. Kalilauge;
  • 3
  • [ 1502-46-1 ]
  • [ 108-80-5 ]
YieldReaction ConditionsOperation in experiment
With nitric acid
  • 4
  • [ 1502-46-1 ]
  • [ 6710-92-5 ]
YieldReaction ConditionsOperation in experiment
With phosphorus pentachloride at 218℃;
With phosphorus pentachloride; trichlorophosphate for 6h; Heating / reflux; 3.2 3.2. Chlorination of cyameluric acid with POCl3 as a reaction media; In a 1-litre two-necked flask equipped with reflux condenser and side stop-cock were placed 500 ml of POCl3. Under flowing inert gas and stirring a powdered mixture of 100.0 g (0.472 mmol) of PCl5 and 31.0 g (0.14 mmol) of dried cyameluric acid were added using a powder funnel. The mixture was then refluxed for 6 h, whereby a vigorous reaction was observed and a yellow colour developed gradually. The POCl3 and the excessive PCl5 were removed by distillation using a simple glass tube connection (temperature of the oil bath was approximately 160 °C). The yellow residue in the flask was transferred into a glove-box with gas regeneration (≤0.5 ppm oxygen; ≤0.2 ppm water). After sublimation (see below) less than 2 g of cyameluric chloride was obtained as described below.
With phosphorus pentachloride; trichlorophosphate
  • 5
  • [ 1593-03-9 ]
  • [ 645-93-2 ]
  • [ 7664-41-7 ]
  • [ 1502-46-1 ]
YieldReaction ConditionsOperation in experiment
dann spaltet sich das Ammelid in Ammoniak und Melanurensaeure und zuletzt in Cyanursaeure;
  • 6
  • [ 1502-46-1 ]
  • [ 420-05-3 ]
  • [ 108-80-5 ]
YieldReaction ConditionsOperation in experiment
beim Erhitzen;
  • 7
  • [ 1502-46-1 ]
  • [ 999-97-3 ]
  • [ 60585-94-6 ]
YieldReaction ConditionsOperation in experiment
97% at 160℃; for 10h;
  • 8
  • cyameluric acid tripotassium salt [ No CAS ]
  • [ 1502-46-1 ]
YieldReaction ConditionsOperation in experiment
With water Acidic conditions; 2.1 2.1. Preparation of cyameluric acid, H3[C6N7O3]; The synthesis of the cyameluric acid was performed in accordance with standard procedures known in the state of the art as it is by acidifying a solution of its alkaline salt, previously obtained as indicated above. The acid, that has a very slow solubility in water, precipitates from the solution and can be separated by filtration.
  • 10
  • [ 1502-46-1 ]
  • cyameluric acid tripotassium salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: cyamelluric acid With water; potassium hydroxide for 1h; Heating; Stage #2: at 0℃; Synthesis of potassium cyamelurate (K3C6N7O3·3H2O) Potassium cyamelurate is obtained via hydrolysis of melon (5g) in an aqueous KOH solution (50 mL, 2.5 molar) by boiling the mixture for 1 hour [34]. The reaction mixture was exposed to hot filtration. In order to increase the yield, the filtered solution was cooled to 0°C. Precipitated colorless needle crystals were immediately filtered off from the mother liquor on aglass filter and washed several times successively with ethanol and acetone. The crystals were air-dried at room temperature.
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