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[ CAS No. 122-94-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 122-94-1
Chemical Structure| 122-94-1
Structure of 122-94-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122-94-1 ]

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Product Details of [ 122-94-1 ]

CAS No. :122-94-1 MDL No. :MFCD00002336
Formula : C10H14O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MBGGFXOXUIDRJD-UHFFFAOYSA-N
M.W : 166.22 Pubchem ID :31233
Synonyms :

Calculated chemistry of [ 122-94-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.38
TPSA : 29.46 ?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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.261 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.11 mg/ml ; 0.000662 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.116 mg/ml ; 0.000698 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 122-94-1 ]

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

Application In Synthesis of [ 122-94-1 ]

* 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 [ 122-94-1 ]

[ 122-94-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 122-94-1 ]
  • [ 88038-94-2 ]
  • 4-(4-n-propylphenyl)-benzoic acid 4'-n-butyloxyphenyl ester [ No CAS ]
  • 2
  • [ 105365-51-3 ]
  • [ 122-94-1 ]
YieldReaction ConditionsOperation in experiment
96% With dihydrogen peroxide; In acetonitrile; at 30 - 35℃; for 0.166667h;Schlenk technique; General procedure: an oven-dried Schlenk flask was allowed to cool to room temperature and charged sequentially with arylboronic acid (1 mmol), MeCN (3.0 mL) and silica chloride (0.5 mmol). The reaction was then activated by addition of 30% H2O2 (1.0 equiv.) and stirred at 30-35 C for the required time as given in Table 5. The progress of reaction was monitored by TLC. After complete conversion of starting material, the reaction mixture was filtered to remove silica gel. The reaction mixture was neutralized with 5% NaHCO3 solution (5 mL). Then the product was extracted with ethyl acetate (30 mL) and subsequently washed with distilled water (10 mL). The organic extract was dried over Na2SO4 and the solvent was removed under reduced pressure. The resultant product was purified by column chromatography using silica gel with n-hexane and ethyl acetate as solvent to get the pure product. The structure of the product was confirmed by GC-MS, M.P. and 1H NMR spectroscopic techniques.
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