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[ CAS No. 31329-64-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31329-64-3
Chemical Structure| 31329-64-3
Structure of 31329-64-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31329-64-3 ]

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Product Details of [ 31329-64-3 ]

CAS No. :31329-64-3 MDL No. :MFCD02681972
Formula : C5H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :INSUSOZBMWJGDG-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :182040
Synonyms :

Calculated chemistry of [ 31329-64-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.84
TPSA : 52.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 5.54 mg/ml ; 0.0494 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 7.89 mg/ml ; 0.0704 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.59
Solubility : 2.86 mg/ml ; 0.0255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 31329-64-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31329-64-3 ]

* 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 [ 31329-64-3 ]

[ 31329-64-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 31329-64-3 ]
  • [ 2631-77-8 ]
  • 2-((E)-(3,5-dimethylisoxazol-4-ylimino)methyl)-4,6-diiodophenol [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% In methanol; at 60 - 80℃; for 3h;Reflux; General procedure: Condensation of 4-amino-3,5-dimethyl isoxazole (1.1230 g, 1.0 mmol) and 2-hydroxy-3-methoxy benzaldehyde (1.5215 g, 1.0 mmol) in methanol solution reuxed with stirring at60-80 C for 3 h, gave after cooling to room temperature, the dark yellow precipitate whichwas ltered o and washed with petroleum ether. Further recrystallization from methanoland drying in a vacuum desiccator over P4O10 gave the pure product. The reaction progresswas monitored by TLC.
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