Home Cart 0 Sign in  
X

[ CAS No. 76471-08-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 76471-08-4
Chemical Structure| 76471-08-4
Chemical Structure| 76471-08-4
Structure of 76471-08-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 76471-08-4 ]

Related Doc. of [ 76471-08-4 ]

Alternatived Products of [ 76471-08-4 ]
Product Citations

Product Details of [ 76471-08-4 ]

CAS No. :76471-08-4 MDL No. :MFCD06825428
Formula : C11H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :RTGVTQOURHFJEO-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :13150574
Synonyms :

Calculated chemistry of [ 76471-08-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.16
TPSA : 48.14 Ų

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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.496 mg/ml ; 0.00267 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.858 mg/ml ; 0.00461 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0222 mg/ml ; 0.000119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 76471-08-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76471-08-4 ]

* 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 [ 76471-08-4 ]

[ 76471-08-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 372-48-5 ]
  • [ 123-30-8 ]
  • [ 76471-08-4 ]
YieldReaction ConditionsOperation in experiment
97.8% With Cs2CO3 In dimethyl sulfoxide at 80℃; for 3h; 1.1 Step 1: Preparation of 4-(pyridin-2-oxy)aniline (compound b-1) 2-fluoropyridine (97.1 g, 1.0 mol) and p-aminophenol (108.1 g, 0.99 mol) were dissolved in dimethyl sulfoxide (600 ml), and cesium carbonate (620 g, 1.96 mol) was added to give a reaction mixture with mechanical stirring The reaction mixture was stirred uniformly.Subsequently, the internal temperature of the reaction system was increased to 80 °C for 3 h.The progress of the reaction was followed by thin layer chromatography, and when the reaction was complete, the reaction mixture was added to 2 L of water and kept stirring.After that, the product was extracted three times with ethyl acetate, combined and dried with ethyl acetate and concentrated to obtain the crude product. The crude product was slurried with 500 ml of water for 1 h, filtered, and dried in a blast drying oven to obtain 4-(pyridine-2-oxy)aniline (179.7 g, brown color). granular solid), yield 97.8%.
94% With Cs2CO3 In dimethyl sulfoxide at 80℃; for 16h;
  • 2
  • [ 76471-08-4 ]
  • [ 1171919-75-7 ]
  • [ 2365-48-2 ]
  • methyl 3-amino-4-((4-(pyridin-2-yloxy)phenyl)amino)thieno[2,3-b]pyridine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% To a solution of 4-(pyridin-2-yloxy)aniline 3.00 g, 16.1 mmol) and 2-chloro-4- iodopyridine-3-carbonitrile (5.539 g, 20.94 mmol) in dioxane (30 mL) were added DPEphos (1.735 g, 3.221 mmol), Pd(OAc)2(0.362 g, 1.61 mmol), and Cs2C03(10.498 g, 32.222 mmol) under a N2atmosphere and was stirred at 100 C for 4 h. After 4 h, methyl 2-mercaptoacetate (2.565 g, 24.17 mmol) was added and the reaction was stirred at 100 C overnight. The reaction was filtered to remove the solid and was concentrated to dryness. MeOH was added to the residue with stirring and the precipitate that formed was filtered. The precipitate was added to EtOAc, stirred, filtered, and dried under a vacuum to give the title compound (2.7 g, 43% yield) as a grey solid.
Recommend Products
Same Skeleton Products
Historical Records