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[ CAS No. 72760-85-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 72760-85-1
Chemical Structure| 72760-85-1
Structure of 72760-85-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 72760-85-1 ]

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Product Citations

Product Details of [ 72760-85-1 ]

CAS No. :72760-85-1 MDL No. :MFCD00052745
Formula : C5H6N4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :IUVUVQGOSHLPJV-UHFFFAOYSA-N
M.W : 154.19 Pubchem ID :736200
Synonyms :

Calculated chemistry of [ 72760-85-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.43
TPSA : 103.79 ?2

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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : -0.54
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.96 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (Ali) : -2.75
Solubility : 0.276 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.45
Solubility : 5.53 mg/ml ; 0.0359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 72760-85-1 ]

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

Application In Synthesis of [ 72760-85-1 ]

* 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 [ 72760-85-1 ]

[ 72760-85-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 5147-80-8 ]
  • [ 72760-85-1 ]
YieldReaction ConditionsOperation in experiment
85% With hydrazine hydrate; In ethanol;Cooling with ice; Reflux; [Bis(methylsulfanyl)methylene]malononitrile (10 g) was added to a solution of hydrazine monohydrate (4.5 g) in ethanol (10 ml) under ice-cooling. After stirred at room temperature for 30 minutes and refluxed at 80C for one hour, water was added dropwise to the reaction solution under ice-cooling. The precipitated solid was separated by filtration and dried to obtain 5-amino-3-(methylsulfanyl)-1H-pyrazole-4-carbonitrile (colorless solid) (7.6 g, 85%). MS(ESI):155(M+H)+,153(M-H)- 1H NMR(600MHz,DMSO-D6)δppm 2.44(s,3H),6.47(bs,2H), 12.00(bs,1H)
With hydrazine hydrate; In methanol; at 50℃; for 5h; General procedure: 2-(Bis(ethylthio)methylene)malononitrile (46, 120 g, 0.605 mol)was dissolved in methanol (1 L). The solution was allowed to stir at rt.To the stirred solution was added hydrazine hydrate (35.3 mL,726 mmol) dropwise over 1 h. Upon completion of addition, the reactionmixture was allowed to stir at 50 C for 4 h before cooling to rt, atwhich time the reaction was complete. Solvent was removed underreduced pressure to afford the product 47 (100 g, quant.)
  • 2
  • [ 5147-80-8 ]
  • [ 5351-69-9 ]
  • [ 14132-84-4 ]
  • [ 72760-85-1 ]
  • 5?amino?4?cyano?3?(methylthio)?N?phenyl?1H?pyrazole?1?carbothioamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
20%; 5%; 45% With triethylamine; In ethanol; at 50℃; for 3h; General procedure: A solution of 1a-d (1.0 mmol) and 2a (1.0 mmol) was stirred with gentle heating at 50 C in dry ethanol containing 0.5 mL triethylamine till consumption of starting materials. After reaction completion, the solvent was removed und vacuum and the residue was subjected to PLC using toluene/EtOAc (10:1) to give different zones.
  • 3
  • [ 5147-80-8 ]
  • [ 34955-25-4 ]
  • 4?(pyridin?3?yl)?3?(pyridin?3?ylamino)?1H?1,2,4?triazole?5(4H)?thione [ No CAS ]
  • [ 72760-85-1 ]
YieldReaction ConditionsOperation in experiment
65%; 20% With triethylamine; In ethanol; at 50℃; General procedure: A solution of 1a-d (1.0 mmol) and 2a (1.0 mmol) was stirred with gentle heating at 50 C in dry ethanol containing 0.5 mL triethylamine till consumption of starting materials. After reaction completion, the solvent was removed und vacuum and the residue was subjected to PLC using toluene/EtOAc (10:1) to give different zones.
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