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[ CAS No. 105326-56-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 105326-56-5
Chemical Structure| 105326-56-5
Chemical Structure| 105326-56-5
Structure of 105326-56-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 105326-56-5 ]

CAS No. :105326-56-5 MDL No. :MFCD06825510
Formula : C12H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HGHLFKVWEXFLES-UHFFFAOYSA-N
M.W :200.24 Pubchem ID :13688375
Synonyms :

Calculated chemistry of [ 105326-56-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.62
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 : Yes
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.594 mg/ml ; 0.00297 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.01 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0093 mg/ml ; 0.0000465 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 105326-56-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 105326-56-5 ]

* 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 [ 105326-56-5 ]

[ 105326-56-5 ] Synthesis Path-Downstream   1~8

  • 1
  • 2-(3-nitrophenoxymethyl)pyridine [ No CAS ]
  • [ 105326-56-5 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; iron In ethanol Ambient temperature;
  • 2
  • [ 105326-56-5 ]
  • [ 1490-25-1 ]
  • [ 105785-65-7 ]
YieldReaction ConditionsOperation in experiment
86% With triethylamine In tetrahydrofuran for 1h; Heating;
  • 3
  • [ 105326-56-5 ]
  • 3-(2'-Pyridylmethoxy)-N-methylaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
6.C C. C. 3-(2'-Pyridylmethoxy)-N-methylaniline By following the procedure of Example 1, part C, but replacing 4-(4'-pyridylmethoxy)aniline with 3-(2'-pyridylmethoxy)aniline, the title compound is obtained. It is isolated as the dihydrochloride with a melting point of 195°-198° C.
6.C C. C. 3-(2'-Pyridylmethoxy)-N-methylaniline By following the procedure of Example 1, part C, but replacing 4-(4'-pyridylmethoxy)aniline with 3-(2'-pyridylmethoxy)aniline, the title compound is obtained It is isolated as the dihydrochloride with a melting point of 195°-198° C.
  • 4
  • [ 4377-33-7 ]
  • [ 105326-56-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: cesium carbonate, sodium carbonate, potassium iodide / acetone / Heating 2: Fe, HCl / ethanol / Ambient temperature
  • 5
  • [ 554-84-7 ]
  • [ 105326-56-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: cesium carbonate, sodium carbonate, potassium iodide / acetone / Heating 2: Fe, HCl / ethanol / Ambient temperature
  • 6
  • 3-(2'-pyridylmethoxy)acetanilide [ No CAS ]
  • [ 105326-56-5 ]
YieldReaction ConditionsOperation in experiment
6.B B. B. 3-(2'-Pyridylmethoxy)aniline By following the procedure of Example 1, part B, but replacing 4-(4'-pyridylmethoxy)acetanilide with 3-(2'-pyridylmethoxy)acetanilide, the title compound is obtained as a dihydrate with a melting point of 96° C.
YieldReaction ConditionsOperation in experiment
With iron; ammonium chloride In ethanol; water at 70 - 80℃; for 1h; 137.ii (ii) 2-Phenyl-5-aminopyridine General procedure: Ethanol (20 ml) and water (5 ml) was mixed, added with iron powder, and heated to 70-80°C. Ammonium chloride (0.1 g, 2.1 mmol) was added, followed by 2-phenyl-5-nitropyridine (2.0 g, 10.0 mmol) obtained in (i). The reaction was carried out at 70-80°C for 1 hour. After the completion of the reaction, the iron powder was filtered while hot through Celite, and the filtrate was concentrated under reduced pressure. The residue was dissolved in isopropyl alcohol, crystallized and filtered with addition of water to give the title compound (1.4 g, 81.9%).
  • 8
  • [ 1054120-17-0 ]
  • [ 105326-56-5 ]
  • [ 1443438-23-0 ]
YieldReaction ConditionsOperation in experiment
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane
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