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[ CAS No. 2243-81-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2243-81-4
Chemical Structure| 2243-81-4
Structure of 2243-81-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2243-81-4 ]

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Product Details of [ 2243-81-4 ]

CAS No. :2243-81-4 MDL No. :MFCD00014314
Formula : C11H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :RMHJJUOPOWPRBP-UHFFFAOYSA-N
M.W : 171.20 Pubchem ID :75244
Synonyms :
Chemical Name :1-Naphthamide

Calculated chemistry of [ 2243-81-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.04
TPSA : 43.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.441 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.671 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0377 mg/ml ; 0.00022 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2243-81-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2243-81-4 ]

* 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 [ 2243-81-4 ]

[ 2243-81-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 91-20-3 ]
  • [ 51-79-6 ]
  • [ 2243-82-5 ]
  • [ 2243-81-4 ]
  • 2
  • [ 91-20-3 ]
  • [ 127099-85-8 ]
  • [ 2243-82-5 ]
  • [ 2243-81-4 ]
YieldReaction ConditionsOperation in experiment
General synthetic procedure: Cyanoguanidine 2 (0.084 g, 1 mmol) is suspended in 2 mL of neat aromatic substrate (alternatively, the arene may be suspended in CH2Cl2) and freshly distilled triflic acid (0.5 mL, 6 mmol) is slowly added. The mixture is stirred at 60 °C for 2 h, after which 1 mL of cold water is added to the solution. The mixture is then stirred overnight. Product isolation is accomplished with basification of the mixture using 10 M NaOH and extraction of the mixture twice with chloroform. The organic extracts are washed with water, and then brine, and dried with anhydrous MgSO4. Crude products may be further purified by silica gel column chromatography (hexanes:ethyl acetate).
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