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[ CAS No. 139-59-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 139-59-3
Chemical Structure| 139-59-3
Structure of 139-59-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 139-59-3 ]

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Product Details of [ 139-59-3 ]

CAS No. :139-59-3 MDL No. :MFCD00007862
Formula : C12H11NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WOYZXEVUWXQVNV-UHFFFAOYSA-N
M.W : 185.22 Pubchem ID :8764
Synonyms :

Calculated chemistry of [ 139-59-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.36
TPSA : 35.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.0853 mg/ml ; 0.000461 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.0863 mg/ml ; 0.000466 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.00937 mg/ml ; 0.0000506 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 139-59-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 139-59-3 ]

* 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 [ 139-59-3 ]

[ 139-59-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 39213-20-2 ]
  • [ 139-59-3 ]
  • 3,5-dibromo-benzenesulfonic acid-(4-phenoxy-anilide) [ No CAS ]
  • 2
  • [ 5319-77-7 ]
  • [ 594-42-3 ]
  • [ 139-59-3 ]
  • [ 69949-88-8 ]
  • 3
  • [ 28785-06-0 ]
  • [ 139-59-3 ]
  • [ 54758-81-5 ]
  • 4
  • [ 62124-43-0 ]
  • [ 139-59-3 ]
  • (4-phenoxy-phenyl)-(5-phenyl-oxazol-2-yl)-amine [ No CAS ]
  • 5
  • [ 53911-68-5 ]
  • [ 139-59-3 ]
  • [ 1221962-01-1 ]
YieldReaction ConditionsOperation in experiment
A solution of triethyl amine (1.5 ml) in 1,4-dioxane (5 ml) was added to a mixture of commercial 4- phenoxyaniline (1.85 g) and <strong>[53911-68-5]3-(4-chlorophenyl)glutaric anhydride</strong>. The resulting solution was stirred at rt for 0.5 h and at 400C for 2 h. Under cooling with ice cone. HCI (2 ml) and water (10 ml) was added. A gummy precipitate is formed from which the aqueous layer is removed by decantation. Crystallisation was induced by heating with methanol (5 ml). After cooling in the refrigerator the precipitate was isolated by filtration, washed with methanol and diethyl ether, and dried in vacuo to give colourless, powdery crystals (3 g) of /V-(4-phenoxyphenyl)-3-(4-chlorophenyl)- glutaramic acid.
A solution of triethyl amine (1.5 ml) in 1,4-dioxane (5 ml) was added to a mixture of commercial 4-phenoxyaniline (1.85 g) and <strong>[53911-68-5]3-(4-chlorophenyl)glutaric anhydride</strong>. The resulting solution was stirred at rt for 0.5 h and at 40 C. for 2 h. Under cooling with ice conc. HCl (2 ml) and water (10 ml) was added. A gummy precipitate is formed from which the aqueous layer is removed by decantation. Crystallisation was induced by heating with methanol (5 ml). After cooling in the refrigerator the precipitate was isolated by filtration, washed with methanol and diethyl ether, and dried in vacuo to give colourless, powdery crystals (3 g) of N-(4-phenoxyphenyl)-3-(4-chlorophenyl)-glutaramic acid
  • 6
  • [ 33332-28-4 ]
  • [ 139-59-3 ]
  • [ 1366234-44-7 ]
  • 7
  • [ 82413-63-6 ]
  • [ 27318-90-7 ]
  • [ 139-59-3 ]
  • 4-(4-(1-(4-phenoxyphenyl)-1H-imidazo[4,5-f ][1,10]phenanthrolin-2-yl)benzyl)morpholine [ No CAS ]
  • 8
  • [ 22200-50-6 ]
  • [ 139-59-3 ]
  • (4-phenoxyphenyl)-(7-iodoquinolin-4-yl)amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% In butan-1-ol; at 120℃; (4-Phenoxyphenyl)-(7-iodoquinolin-4-yl)amine (0635) 4-Chloro-7-iodoquinoline (10 g, 34 mmol) [Semenov, V. P.; Studenikov, A. N. Synthesis of 7-iodo-4-aminoquinoline derivatives. Khim. Geterotsikl. Soedin. (1980), Issue 7, 972-5] and 4-phenoxyaniline (6.38 g, 34 mmol) in butanol (75 ml) were heated at gentle reflux (120° C.) overnight (18 hrs). On cooling the resultant precipitate was collected by filtration and washed with acetonitrile (2×50 ml). The resultant solid was suspended in chloroform (500 ml) and 2N sodium carbonate solution (300 ml) and heated at 75° C. for 45 mins. On cooling the resultant precipitate was collected by filtration, washed with water (2×50 ml) and dried to yield the product as a pale brown solid. (9.95 g, 66percent) deltaH [2H6] DMSO 8.35 (3H, m), 8.20 (1H, s), 8.10 (1H, d), 7.85 (1H, s), 7.35 (4H, m), 7.15 (4H, d), 6.75 (1H, d).
  • 9
  • [ 160893-07-2 ]
  • [ 139-59-3 ]
  • 5-methoxy-N-(4-phenoxyphenyl)quinolin-2-amine [ No CAS ]
  • 10
  • [ 4481-28-1 ]
  • [ 139-59-3 ]
  • C20H16N2O3 [ No CAS ]
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