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[ CAS No. 24463-15-8 ] {[proInfo.proName]}

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Chemical Structure| 24463-15-8
Chemical Structure| 24463-15-8
Structure of 24463-15-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 24463-15-8 ]

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Product Details of [ 24463-15-8 ]

CAS No. :24463-15-8 MDL No. :MFCD00029252
Formula : C17H12O Boiling Point : No data available
Linear Structure Formula :- InChI Key :NGDMLQSGYUCLDC-UHFFFAOYSA-N
M.W : 232.28 Pubchem ID :104977
Synonyms :
Chemical Name :1-Pyrenemethanol

Calculated chemistry of [ 24463-15-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.27
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 4.23
Log Po/w (WLOGP) : 3.92
Log Po/w (MLOGP) : 3.82
Log Po/w (SILICOS-IT) : 4.63
Consensus Log Po/w : 3.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.54
Solubility : 0.00675 mg/ml ; 0.0000291 mol/l
Class : Moderately soluble
Log S (Ali) : -4.37
Solubility : 0.01 mg/ml ; 0.0000431 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.42
Solubility : 0.0000883 mg/ml ; 0.00000038 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 24463-15-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 24463-15-8 ]

* 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 [ 24463-15-8 ]

[ 24463-15-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 24463-15-8 ]
  • [ 68631-52-7 ]
  • [ 701937-57-7 ]
  • 2
  • [ 6964-21-2 ]
  • [ 24463-15-8 ]
  • pyren-1-ylmethyl 2-(thiophen-3-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20℃; for 12.5h;Inert atmosphere; General procedure: General SynthesisThe appropriate thiophene alcohol (0.82 mmol), the selected carboxylic acid (1.23 mmol), DCC(2.46 mmol) and DMAP (2.05 mmol) were dissolved in CH2Cl2 (15 mL) at 0 C for 30 min. The resultingmixture was stirred at room temperature for 12 h under inert atmosphere. The suspension was filteredin order to remove DCU formed during the reaction, and the filtrates were concentrated under reducedpressure at 45 C. The crude product was purified by column chromatography in silica gel, usingn-hexane/CH2Cl2 (2:5) and then pure CH2Cl2 as eluent to give the desired product TPM1 (Figure 1).All monomers were characterized by 1H- and 13C-NMR spectroscopy and the spectra are included inthe Supplementary Materials.
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