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[ CAS No. 4411-80-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4411-80-7
Chemical Structure| 4411-80-7
Chemical Structure| 4411-80-7
Structure of 4411-80-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4411-80-7 ]

CAS No. :4411-80-7 MDL No. :MFCD00059776
Formula : C12H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OHJPGUSXUGHOGE-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :20445
Synonyms :

Calculated chemistry of [ 4411-80-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.4
TPSA : 25.78 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.19 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.641 mg/ml ; 0.00348 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.0021 mg/ml ; 0.0000114 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 4411-80-7 ]

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 [ 4411-80-7 ]

* 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.

  • Upstream synthesis route of [ 4411-80-7 ]
  • Downstream synthetic route of [ 4411-80-7 ]

[ 4411-80-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5315-25-3 ]
  • [ 2402-78-0 ]
  • [ 366-18-7 ]
  • [ 4411-80-7 ]
  • [ 57154-73-1 ]
  • [ 33777-92-3 ]
  • [ 56100-22-2 ]
YieldReaction ConditionsOperation in experiment
47% With [Ni(2,2'-bipyridine)2Br2]; sodium iodide In N,N-dimethyl-formamide at 20℃; for 8 h; Electrochemical reaction; Inert atmosphere General procedure: To an undivided electrochemical cell, fitted by a zinc rod as the anode and surrounded by a nickel foam as the cathode, were added DMF (50 mL), 0.1 M NaI, and 1,2-dibromoethane (2.5 mmol, 215 μL). The mixture was electrolyzed under argon at a constant current intensity of 0.2 A at room temperature for 20 min. Then the current was stopped, and [Ni(bpy)]Br2 complex21 (2.6 mmol, 562 mg), 2,6-dichloropyridine (5 mmol, 0.74 g), and 2-bromo-6-methylpyridine (10 mmol, 1.72 g) were sequentially added. The solution was electrolyzed at 0.1 A and room temperature until the starting material was totally consumed (8 h).
Reference: [1] Tetrahedron, 2012, vol. 68, # 10, p. 2383 - 2390
  • 2
  • [ 5315-25-3 ]
  • [ 2402-78-0 ]
  • [ 4411-80-7 ]
  • [ 1170693-78-3 ]
  • [ 33777-92-3 ]
  • [ 56100-22-2 ]
YieldReaction ConditionsOperation in experiment
10% With nickel(II) bromide hydrate; sodium iodide In N,N-dimethyl-formamide at 20℃; for 8 h; Electrochemical reaction; Inert atmosphere General procedure: To an undivided electrochemical cell, fitted by a zinc rod as the anode and surrounded by a nickel foam as the cathode, were added DMF (50 mL), 0.1 M NaI, and 1,2-dibromoethane (2.5 mmol, 215 μL). The mixture was electrolyzed under argon at a constant current intensity of 0.2 A at room temperature for 20 min. Then the current was stopped, and [Ni(bpy)]Br2 complex21 (2.6 mmol, 562 mg), 2,6-dichloropyridine (5 mmol, 0.74 g), and 2-bromo-6-methylpyridine (10 mmol, 1.72 g) were sequentially added. The solution was electrolyzed at 0.1 A and room temperature until the starting material was totally consumed (8 h).
Reference: [1] Tetrahedron, 2012, vol. 68, # 10, p. 2383 - 2390
  • 3
  • [ 109-04-6 ]
  • [ 5315-25-3 ]
  • [ 366-18-7 ]
  • [ 4411-80-7 ]
  • [ 56100-22-2 ]
YieldReaction ConditionsOperation in experiment
56 %Chromat. With nickel(II) bromide hydrate; sodium iodide In N,N-dimethyl-formamide at 20℃; Electrochemical reaction; Inert atmosphere General procedure: The controlled current preparative electrolysis were carried out with a potentiostat/galvanostat equipment. Undivided cells with 20 mL compartment were used. Zn or Fe metallic rod with 8 mm diameter was used as the sacrificial anode. Ni foam (6 cm.x.3.5 cm) was used as the cathode. It could be re-used after washing with a 6 M HCl solution following by water and acetone, and dried. The same solution was used to clean the anode. A 5 mL DMF solution containing 7percent or 20percent of NiBr2*xH2O or [Ni(bpy)]Br221 and x mmol of the corresponding mixture of 2-bromomethylpyridines or 2,6-dihalopyridines (heterocouplings in Table 1, Table 2, Table 4 and Table 5), or (2.5 mmol) of 2,6-dihalopyridines (homocoupling in Table 3) was stirred or sonicated before the electrolysis, to ensure the solubilization of reagents. A pre-electrolysis was carried out with 15 mL of the electrolytic solution (DMF, 0.1 M NaI and 0.75 mmol of 1,2-dibromoethane), passing a charge of 146 C (I=150 mA). Then, the previous prepared solution of bromopicoline or bromopyridine and the catalyst in 5 mL DMF, was added to the electrolytic cell and the constant current electrolysis (I=100 mA) applied. It is important to ensure that the cell potential must not exceed 1.8 V in order to avoid the reduction of the substrate on the cathode surface. After the total consumption of the reagent (number of coulombs described in the tables), the reaction was stopped and the solvent removed under reduced pressure. The residue was dissolved in CH2Cl2 and washed with several portions of a 6 M NH4OH solution. After drying over Na2SO4, the organic layer was evaporated under reduced pressure.
Reference: [1] Tetrahedron, 2012, vol. 68, # 10, p. 2383 - 2390
  • 4
  • [ 5315-25-3 ]
  • [ 2402-78-0 ]
  • [ 366-18-7 ]
  • [ 4411-80-7 ]
  • [ 1170693-78-3 ]
  • [ 57154-73-1 ]
  • [ 33777-92-3 ]
  • [ 56100-22-2 ]
YieldReaction ConditionsOperation in experiment
16% With [Ni(2,2'-bipyridine)2Br2]; sodium iodide In N,N-dimethyl-formamide at 20℃; for 8 h; Electrochemical reaction; Inert atmosphere General procedure: To an undivided electrochemical cell, fitted by a zinc rod as the anode and surrounded by a nickel foam as the cathode, were added DMF (50 mL), 0.1 M NaI, and 1,2-dibromoethane (2.5 mmol, 215 μL). The mixture was electrolyzed under argon at a constant current intensity of 0.2 A at room temperature for 20 min. Then the current was stopped, and [Ni(bpy)]Br2 complex21 (2.6 mmol, 562 mg), 2,6-dichloropyridine (5 mmol, 0.74 g), and 2-bromo-6-methylpyridine (10 mmol, 1.72 g) were sequentially added. The solution was electrolyzed at 0.1 A and room temperature until the starting material was totally consumed (8 h).
Reference: [1] Tetrahedron, 2012, vol. 68, # 10, p. 2383 - 2390
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