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[ CAS No. 3469-26-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3469-26-9
Chemical Structure| 3469-26-9
Structure of 3469-26-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3469-26-9 ]

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Product Details of [ 3469-26-9 ]

CAS No. :3469-26-9 MDL No. :MFCD00004064
Formula : C12H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PPKHAIRFQKFMLE-UHFFFAOYSA-N
M.W : 188.22 Pubchem ID :77021
Synonyms :

Calculated chemistry of [ 3469-26-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.93
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0506 mg/ml ; 0.000269 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0584 mg/ml ; 0.00031 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0088 mg/ml ; 0.0000468 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 3469-26-9 ]

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 [ 3469-26-9 ]

* 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 [ 3469-26-9 ]

[ 3469-26-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13671-00-6 ]
  • [ 3469-26-9 ]
  • bis(3,6-dimethoxynaphthalen-2-yl)(2,6-difluorophenyl)methanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
23% That is, in a nitrogen (N 2) atmosphere, 2,8-dimethoxynaphthalene (compound (201) ) (2.0 g, 11 mmol) was dissolved in dry tetrahydrofuran (hereinafter abbreviated as "THF") Dissolved in 20 mL of water was cooled to -10 C. To this solution was added tetramethylethylene Diamine (TMEDA) (3.2 mL) and n-butyllithium (2.4 M hexane solution) And 4.9 mL (12 mmol) was added dropwise. Under a nitrogen atmosphere, the obtained mixture was dissolved in 1h After stirring for a while, it was cooled to -78 C., 710 muL of <strong>[13671-00-6]methyl 2,6-difluorobenzoate</strong> (5.3 mmol) dissolved in 8 mL of dry THF was added over 10 minutes to the above Was added dropwise to the mixture, and the reaction was started.
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