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Chemistry
Heterocyclic Building Blocks
Imidazoles
biimidazole
1H,1'H-2,2'-Biimidazole
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biimidazole

[ CAS No. 492-98-8 ] 1H,1'H-2,2'-Biimidazole

Cat. No.: A131787
Chemical Structure| 492-98-8
Chemical Structure| 492-98-8
 Structure of 492-98-8 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 250mg $10.00 Inquiry Inquiry
97% 1g $14.00 Inquiry Inquiry
97% 5g $17.00 Inquiry Inquiry
97% 25g $45.00 Inquiry Inquiry
97% 100g $176.00 Inquiry Inquiry
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* Storage: Sealed in dry,Room Temperature

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Quality Control of [ 492-98-8 ]

COA NMR CNMR HPLC LC-MS

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Specification
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Product Citations

Product Citations

Tobias W. Morris ; David L. Wisman ; Nassem U. Din , et al. DOI:

Abstract: The creation of single-site metal centers (SSMCs) through the formation of metal-organic coordination networks is an area of interest due to the proven ability of SSMCs to improve selectivity for heterogeneous catalysts. In order to better understand the reactivity potential for the SSMCs it is necessary to study the ligand-metal interaction in the metal-organic coordination networks. In the work reported here, we demonstrate the ability to tune the oxidation state of vanadium from II to IV through the tailoring of redox-active ligands. Using the N-heterocyclic ligands of bipyrimidine (BP), bispyrimidinyltetrazine (BMTZ), and biimidazole (BIM) complexed with metallic V, we have shown that the oxidation state of the V metal centers can be tuned to V(II) for BP, V(III) for BMTZ, and V(IV) for BIM. These redox-active ligands provide similar coordination environments when complexed into one dimensional chains but result in different oxidation states for the single-site metal center.

Keywords: Metal-organic coordination ; On-surface redox assembly ; Scanning tunneling microscopy ; Density functional calculations ; X-ray photoelectron spectroscopy ; Redox-active ligands ; Charge transfer ; Metals

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Product Details of [ 492-98-8 ]

CAS No. :492-98-8 MDL No. :MFCD00047014
Formula : C6H6N4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AZUHIVLOSAPWDM-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :101463
Synonyms :

Calculated chemistry of [ 492-98-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.17
TPSA : 57.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.23
Log Po/w (XLOGP3) : -0.1
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 7.0 mg/ml ; 0.0522 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 29.9 mg/ml ; 0.223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.372 mg/ml ; 0.00277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 492-98-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 492-98-8 ]

* 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 [ 492-98-8 ]

[ 492-98-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 492-98-8 ]
  • [ 129013-83-8 ]
  • [ 1373316-48-3 ]
YieldReaction ConditionsOperation in experiment
34% With caesium carbonate;copper(I) oxide; In N,N-dimethyl-formamide; at 140℃; for 72h;Inert atmosphere; Synthetic example 6:1 , 1 ,-bis(4-(pyridin-3-yl)phenyl)-1 H,1 'H-2,2'-biimidazole6A mixture of 1H,1'H-2,2'-biimidazole (950 mg, 7.1 mmol), <strong>[129013-83-8]3-(4-bromophenyl)pyridine</strong> (4.95 g, 21.3 mmol) and Cs2C03 (9.24 g, 28.4 mmol) in DMF (80 mL) was degassed ( 2 bubbling, 15 min). Cu20 (410 mg, 2.9 mmol) was added and the mixture was heated (140 "C, 72h). The mixture was allowed to cool to room temperature and filtered through Celite washing with CH2CI2. The combined filtrate and washings were concentrated. The mixture was diluted with CH2CI2 and H20 and the organic phase was separated. The aqueous phase was re-extracted (CH2CI2) and the combined organics were washed (saturated aqueous NaCI), dried (MgS04), filtered and concentrated to give a solid residue. The residue was purified by flash chromatography (EtOAc/CH2CI2/MeOH 40:60:3 then 35:60:5 then 30:60:10) to give 1 ,1,-bis(4-(pyridin-3-yl)phenyl)-1 H,1'H-2,2'-biimidazole (1.05 g, 34%) as a colourless solid. A portion of this material was further purified firstly, by recrystallisation (CH2CI2/toluene/petrol) and then by distillation (sublimation apparatus 260 DC, 10"6 mBar): m.p. 218 - 223 C (DSC); 1H NMR (CDCI3, 400 MHz) delta 6.95 - 7.00 (m, 4H), 7.15 (d, J 1.2 Hz, 2H), 7.29 (d, J 1.2 Hz, 2H), 7.38 (ddd, J 0.6, 4.8, 7.9 Hz, 2H), 7.40 - 7.45 (m, 4H), 7.82 (ddd, J 0.6, 1.7, 7.9 Hz, 2H), 8.62 (dd, J 1.4, 4.8 Hz, 2H), 8.79 (d. J 1.9 Hz, 2H); 13C NMR (CDCI3, 100 MHz) delta 121.4, 123.7, 124.8, 127.7, 130.2, 134.1 , 135.2, 137.0, 137.2, 137.3, 148.1 , 149.0; HRMS (El) m/z 439.1665 CzeHig e [M - H]+' requires 439.1666.
Reference： [1]Patent: WO2012/51666,2012,A1 .Location in patent: Page/Page column 28

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