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[ CAS No. 4132-48-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4132-48-3
Chemical Structure| 4132-48-3
Structure of 4132-48-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4132-48-3 ]

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Product Details of [ 4132-48-3 ]

CAS No. :4132-48-3 MDL No. :MFCD00015033
Formula : C10H14O Boiling Point : No data available
Linear Structure Formula :CH3OC6H4CH(CH3)2 InChI Key :JULZQKLZSNOEEJ-UHFFFAOYSA-N
M.W : 150.22 Pubchem ID :77783
Synonyms :

Calculated chemistry of [ 4132-48-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.51
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.0953 mg/ml ; 0.000634 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.0763 mg/ml ; 0.000508 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0704 mg/ml ; 0.000469 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4132-48-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4132-48-3 ]

* 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 [ 4132-48-3 ]

[ 4132-48-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2307-69-9 ]
  • [ 100-66-3 ]
  • [ 4132-48-3 ]
  • 2
  • [ 80041-89-0 ]
  • [ 623-12-1 ]
  • [ 4132-48-3 ]
YieldReaction ConditionsOperation in experiment
70% With potassium phosphate monohydrate; tris(1-adamantyl)phosphine; {2-[((acetyl-kappaO)amino)phenyl-kappaC](tri-1-adamantylphosphine)palladium}(p-toluenesulfonate); In tetrahydrofuran; toluene; at 100℃; for 5h; To a mixture of 4-chioroanisole (62 jiL, 0.50 mmol, 1 equiv), <strong>[80041-89-0]isopropylboronic acid</strong> (66 mg, 0.75 mmol, 1.5 equiv), and K3P04H20 (0.35 mg, 1.5 mmol, 3 equiv) was added a toluenestock solution of 3 and PAd3 (2 mL, 5 jimol of Pd/PAd3). The mixture was stirred at 100 C for 5 h. The reaction mixture was diluted with ethyl acetate then extracted with water. The combine organic layers were evaporated and the crude product was purified by flash chromatography. After drying, 53 mg (70%) of 44 was obtained as a colorless oil. NMR spectroscopic data agreed with literature values.
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