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[ CAS No. 113443-62-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 113443-62-2
Chemical Structure| 113443-62-2
Structure of 113443-62-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 113443-62-2 ]

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Product Details of [ 113443-62-2 ]

CAS No. :113443-62-2 MDL No. :MFCD00969010
Formula : C13H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YSNHBNFKJLVKGA-UHFFFAOYSA-N
M.W : 215.25 Pubchem ID :3850908
Synonyms :

Calculated chemistry of [ 113443-62-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.15
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.93
TPSA : 29.54 ?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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0692 mg/ml ; 0.000321 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.06 mg/ml ; 0.000279 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0284 mg/ml ; 0.000132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 113443-62-2 ]

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

Application In Synthesis of [ 113443-62-2 ]

* 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 [ 113443-62-2 ]

[ 113443-62-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 399-88-2 ]
  • [ 113443-62-2 ]
  • 2-(3-fluoropyridin-4-yl)-1-(naphthalen-2-yl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% A solution of 3-fiuoro~4~picoline (5-2, 3.2 g, 29 mmol, 2.9 ml.) in THF (200 mL) under nitrogen atmosphere at -78 C was treated with LDA [freshly prepared by treating diisopropylamine (5.3 g, 53 mmol, 7.4 mL) in THF (50 mL) with 2.5 M n-BuLi in hexanes for 30 minutes under nitrogen atmosphere in an ice bath] for 10 minutes. The mixture stirred 60 minutes and was treated with neat ,0-dimeth l-2-napht1iaienehydroxamic acid (5-1, 7.5 g, .35 mmol) dropwise over ten minutes. The mixture stirred an additional two hours then saturated aqueous ammonium chloride (20 mL) was added to the mixture and stirring continued an additional two hours while the temperature of the mixture rose to 20 °C. Approximately 200 mL of solvent was removed from the mixture in vacuo and the residue was diluted with ethyl acetate (200 mL) and washed with water (3 x 100 mL), The product was extracted with IN HO (6 x 75 mL) and the combined acidic extracts were neutralized with solid sodium carbonate to pH 9. The product was extracted with ethyl acetate (2 x 100 mL) and the extracts were dried ( a2S04) and evaporated. The product 5-3 was obtained as a light yellow crystalline solid (4.4 g, 57percent). - MR (300 MHz, CDC13): delta 8.57 (s, 1H), 8.50 (d, J - 1.5 Hz, IH), 8.41 ( dd. J = 4.6 Hz, J - 1.0 Hz, 1H ), 8.07 (dd, J = 8.2 Hz, J = 1.5 Hz), 8.01 (d, J = 18.7 Hz, IH), 7.94 (m, 2H), 7.68-7.57 (m, 3H), 4.52 (s, 2H); ESI MS (M + H)+ - 266; HPLC method A = 4.29 minutes.
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