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[ CAS No. 1025-15-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1025-15-6
Chemical Structure| 1025-15-6
Structure of 1025-15-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1025-15-6 ]

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Product Details of [ 1025-15-6 ]

CAS No. :1025-15-6 MDL No. :MFCD00006554
Formula : C12H15N3O3 Boiling Point : No data available
Linear Structure Formula :C3O3(NCH2CHCH2)3 InChI Key :KOMNUTZXSVSERR-UHFFFAOYSA-N
M.W : 249.27 Pubchem ID :13931
Synonyms :

Calculated chemistry of [ 1025-15-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.43
TPSA : 66.0 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : -0.27
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 2.16 mg/ml ; 0.00868 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.26 mg/ml ; 0.00505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.08
Solubility : 20.5 mg/ml ; 0.0824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 1025-15-6 ]

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

Application In Synthesis of [ 1025-15-6 ]

* 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 [ 1025-15-6 ]

[ 1025-15-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 141-32-2 ]
  • [ 2530-85-0 ]
  • [ 1025-15-6 ]
  • poly(butyl acrylate-co-triallyl-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione-co-(trimethoxylsilyl)propyl) methacrylate [ No CAS ]
  • 2
  • [ 2488-01-9 ]
  • [ 1025-15-6 ]
  • C42H69N3O3Si6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With platinum; In toluene; at 119 - 130℃; for 48h; 1) taking 0.5 g of hydrosilylation catalyst platinum, diluted with 5 mL of toluene, and then added to a 250 mL three-necked flask;(2) Take 2.49g of 1,3,5-triallyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione (1,3,5-Triallyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione, molecular weight MW=249.27g/mol), diluted with 20mL of toluene and added to a three-necked flask;(3) taking 8.75 g of 1,4-Bis (dimethylsilyl)benzene (molecular weight = 194.42), adding 25 mL of toluene and adding to a three-necked flask;(4) setting the oil bath temperature to 130 C, turning on the stirring, turning on the condensed water, and when the temperature in the three-necked flask is 119 C, the reaction mixture starts to reflux;(5) After refluxing for a while, a small amount of the reaction mixture is taken for IR test to determine whether the reaction is complete.(6) After 48 hours, the IR results showed that the carbon-free carbon double bond absorption peak indicates the end of the reaction, and the 1H NMR results showed no vinyl H. At this time, the reaction mixture was transferred to a rotary evaporator to distill off the solvent, and the product cross-linking agent was precipitated. 4
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