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Catalysts Ligands
Nonchiral nitrogen ligands
Pyridines
2,2-bipyridyl
[2,2'-Bipyridine]-5,5'-dicarbonitrile
Catalysts Ligands
Material Science Chemistry
Nonchiral nitrogen ligands
COFs Linkers Heterocyclic Building Blocks
Pyridines
Bipyridine or Terpyridine Ligands Cyano COFs Linkers Achiral Salen Ligands
2,2-bipyridyl
2d-Nitrile COFs Linkers Bipyridine or Terpyridine Ligands)

[ CAS No. 1802-29-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1802-29-5
Chemical Structure| 1802-29-5
Structure of 1802-29-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1802-29-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1802-29-5 ]

SDS Specification
Alternatived Products of [ 1802-29-5 ]

Product Details of [ 1802-29-5 ]

CAS No. :1802-29-5 MDL No. :MFCD11855995
Formula : C12H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :HFGASMNBMUOCGQ-UHFFFAOYSA-N
M.W : 206.20 Pubchem ID :11052781
Synonyms :

Calculated chemistry of [ 1802-29-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.9
TPSA : 73.36 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.34 mg/ml ; 0.0065 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.85 mg/ml ; 0.00899 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.00925 mg/ml ; 0.0000449 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 1802-29-5 ]

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 [ 1802-29-5 ]

* 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 [ 1802-29-5 ]

[ 1802-29-5 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 4444-36-4 ]
  • [ 1802-29-5 ]
Reference： [1]Journal of Organometallic Chemistry,1988,vol. 355,p. 193 - 196
[2]Journal of the Chemical Society, Dalton Transactions,1999,p. 183 - 190
[3]Synthetic Communications,1999,vol. 29,p. 3341 - 3352
[4]Journal of Physical Chemistry A,1999,vol. 103,p. 6263 - 6267
  • 3
  • [ 15862-18-7 ]
  • [ 143-33-9 ]
  • [ 1802-29-5 ]
Reference： [1]Synthesis,2005,p. 2683 - 2686
  • 4
  • [ 1802-30-8 ]
  • [ 1802-29-5 ]
Reference： [1]Journal of Physical Chemistry A,1999,vol. 103,p. 6263 - 6267
[2]Journal of Organometallic Chemistry,1988,vol. 355,p. 193 - 196
  • 5
  • [ 82799-91-5 ]
  • [ 1802-29-5 ]
Reference： [1]Journal of Physical Chemistry A,1999,vol. 103,p. 6263 - 6267
[2]Journal of Organometallic Chemistry,1988,vol. 355,p. 193 - 196
  • 6
  • [ 1762-46-5 ]
  • [ 1802-29-5 ]
Reference： [1]Synthetic Communications,1999,vol. 29,p. 3341 - 3352
[2]Journal of the Chemical Society, Dalton Transactions,1999,p. 183 - 190
  • 7
  • [ 1762-34-1 ]
  • [ 1802-29-5 ]
Reference： [1]Journal of Organometallic Chemistry,1988,vol. 355,p. 193 - 196
  • 8
  • [ 108-99-6 ]
  • [ 1802-29-5 ]
Reference： [1]Journal of Organometallic Chemistry,1988,vol. 355,p. 193 - 196
  • 9
  • {Mo(CO)4(η2,η2-bicyclo{2.2.1.}hepta-2,4-diene)} [ No CAS ]
  • [ 1802-29-5 ]
  • [ 118982-98-2 ]
Reference： [1]Journal of Organometallic Chemistry,1988,vol. 355,p. 193 - 196
  • 10
  • [ 36477-75-5 ]
  • [ 1802-29-5 ]
  • μ-(2,2'-bipyridine-5,5'-dicarbonitrile)bis(pentacarbonyltungsten) [ No CAS ]
Reference： [1]Journal of Organometallic Chemistry,1988,vol. 355,p. 193 - 196
  • 11
  • [ 26042-63-7 ]
  • [ 108-88-3 ]
  • [ 1802-29-5 ]
  • (μ(3)-5,5'-dicyano-2,2'-bipyridine)silver(I) hexafluorophosphate hemitoluene solvate [ No CAS ]
Reference： [1]Journal of the Chemical Society, Dalton Transactions,1999,p. 183 - 190
  • 12
  • [ 26042-63-7 ]
  • [ 1802-29-5 ]
  • [ 221240-21-7 ]
Reference： [1]Journal of the Chemical Society, Dalton Transactions,1999,p. 183 - 190
  • 13
  • [ 2923-28-6 ]
  • [ 1802-29-5 ]
  • (μ-5,5'-dicyano-2,2'-bipyridine)(trifluoromethanesulfonato)silver(I) [ No CAS ]
Reference： [1]Journal of the Chemical Society, Dalton Transactions,1999,p. 183 - 190
  • 14
  • silver nitrate [ No CAS ]
  • [ 1802-29-5 ]
  • (μ-5,5'-dicyano-2,2'-bipyridine)nitratosilver(I) [ No CAS ]
Reference： [1]Journal of the Chemical Society, Dalton Transactions,1999,p. 183 - 190
  • 15
  • [ 12146-36-0 ]
  • [ 1802-29-5 ]
  • [ 163364-92-9 ]
Reference： [1]Journal of Organometallic Chemistry,1995,vol. 486,p. 115 - 122
  • 16
  • [ 12129-25-8 ]
  • [ 1802-29-5 ]
  • [ 163364-93-0 ]
Reference： [1]Journal of Organometallic Chemistry,1995,vol. 486,p. 115 - 122
  • 17
  • [ 14104-20-2 ]
  • [ 1802-29-5 ]
  • [ 221240-15-9 ]
Reference： [1]Journal of the Chemical Society, Dalton Transactions,1999,p. 183 - 190
  • 18
  • [ 127099-85-8 ]
  • [ 1802-29-5 ]
  • [ 1268344-18-8 ]
Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 1333 - 1341
  • 19
  • [ 139585-70-9 ]
  • [ 1802-29-5 ]
YieldReaction ConditionsOperation in experiment
91% The nitrile based monomer was synthesized according to aslightly adopted procedure reported by Duan et al [32]. In firstinstance, NiCl26H2O (0.12 g, 0.5 mmol) was dissolved in 20 mLdry DMF. The resulting mixture was heated to 40 C and 2-bromo5cyanopyridine (1.83 g, 10.0 mmol), anhydrous LiCl(0.43 g, 10.0 mmol) and Zn powder (0.78 g, 12.0 mmol) wereadded. After raising the temperature to 50 C, a grain of I2 andtwo drops of acetic acid were added into the mixture and stirredfor 30 min. Afterward, the mixture was cooled down to 0 C beforeadding 1 N HCl (15 mL) and stirring it for an additional 30 min. Hereafter, aqueous ammonia (25%) was added to make the mixturealkaline and the resulting product was extracted with ethyl acetate(3 50 mL). The combined organic layers were washed with a 5%aqueous LiCl solution and dried over MgSO4, filtered and concentrated.2,20-bipyridine-5,50-dicarbonitrile was obtained as a palebrown powder in 91% yield (0.94 g). No further purification wasrequired for the next reaction step. 1H NMR (400 MHz, CDCl3): d8.97 (2H, dxd, J = 2.0, 0.8 Hz), 8.64 (2H, dxd, J = 8.3, 0.8 Hz), 8.14(2H, dxd, J = 8.3, 2.1 Hz) (Fig. S1). 13C NMR (100.6 MHz, CDCl3): d157.0, 152.1, 140.5, 121.7, 116.5, 110.7 (Fig. S2).
Reference： [1]Journal of Catalysis,2019,vol. 371,p. 135 - 143
[2]Journal of Organic Chemistry,2014,vol. 79,p. 777 - 782
  • 20
  • [ 7646-79-9 ]
  • [ 1802-29-5 ]
  • 2C12H6N4*Co(2+)*2Cl(1-) [ No CAS ]
  • C12H6Cl2CoN4 [ No CAS ]
Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 1382 - 1392
  • 21
  • [ 75-05-8 ]
  • [ 7646-79-9 ]
  • [ 1802-29-5 ]
  • C14H9ClCoN5 [ No CAS ]
Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 1382 - 1392
  • 22
  • cobalt(II) bromide [ No CAS ]
  • [ 1802-29-5 ]
  • 2C12H6N4*Co(2+)*2Br(1-) [ No CAS ]
  • C12H6Br2CoN4 [ No CAS ]
Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 1382 - 1392
  • 23
  • [ 75-05-8 ]
  • cobalt(II) bromide [ No CAS ]
  • [ 1802-29-5 ]
  • C14H9BrCoN5 [ No CAS ]
Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 1382 - 1392
  • 24
  • [ 1802-29-5 ]
  • C84H54N30 [ No CAS ]
Reference： [1]Journal of Catalysis,2019,vol. 371,p. 135 - 143

Tags: 1802-29-5 synthesis path| 1802-29-5 SDS| 1802-29-5 COA| 1802-29-5 purity| 1802-29-5 application| 1802-29-5 NMR| 1802-29-5 COA| 1802-29-5 structure

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Categories
Catalysts Ligands
Nonchiral nitrogen ligands
Bipyridine or Terpyridine Ligands
2,2-bipyridyl
Material Science
COFs Linkers
Cyano COFs Linkers
2d-Nitrile COFs Linkers
Catalysts Ligands
Nonchiral nitrogen ligands
Achiral Salen Ligands
Bipyridine or Terpyridine Ligands)
Chemistry
Heterocyclic Building Blocks
Pyridines
Historical Records

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