[ CAS No. 1102-19-8 ] {[proInfo.proName]}

Name: 1102-19-8|1,1'-Dibenzyl-[4,4'-bipyridine]-1,1'-diium chloride|97%
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Quality Control of [ 1102-19-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1102-19-8 ]

SDS Specification

Alternatived Products of [ 1102-19-8 ]

Product Details of [ 1102-19-8 ]

CAS No. :	1102-19-8	MDL No. :	MFCD00011991
Formula :	C₂₄H₂₂Cl₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLOIIDFMYPFJKP-UHFFFAOYSA-L
M.W :	409.35	Pubchem ID :	14195
Synonyms :

Calculated chemistry of [ 1102-19-8 ]

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.74
TPSA :	7.76 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.23
Log Po/w (XLOGP3) :	6.46
Log Po/w (WLOGP) :	-1.97
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	4.65
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.75
Solubility :	0.0000724 mg/ml ; 0.000000177 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.42
Solubility :	0.000156 mg/ml ; 0.000000382 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.34
Solubility :	0.00000188 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.2

Safety of [ 1102-19-8 ]

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 [ 1102-19-8 ]

* 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.

Upstream synthesis route of [ 1102-19-8 ]
Downstream synthetic route of [ 1102-19-8 ]

[ 1102-19-8 ] Synthesis Path-Upstream 1~1

1
[ 553-26-4 ]
[ 100-44-7 ]
[ 1102-19-8 ]

Reference： [1] Journal of Physical Chemistry, 1984, vol. 88, # 24, p. 5951 - 5956
[2] Molecular Crystals and Liquid Crystals (1969-1991), 1990, vol. 190, p. 259 - 264
[3] Journal of the American Chemical Society, 1981, vol. 103, # 18, p. 5333 - 5336
[4] Journal of physical chemistry, 1988, vol. 92, # 9, p. 2592 - 2597

[ 1102-19-8 ] Synthesis Path-Downstream 1~19

1
[ 553-26-4 ]
[ 100-44-7 ]
[ 1102-19-8 ]

Reference： [1]Journal of Physical Chemistry,1984,vol. 88,p. 5951 - 5956
[2]Molecular Crystals and Liquid Crystals (1969-1991),1990,vol. 190,p. 259 - 264
[3]Journal of the American Chemical Society,1981,vol. 103,p. 5333 - 5336
[4]Journal of Physical Chemistry,1988,vol. 92,p. 2592 - 2597

2
[ 1102-19-8 ]
[ 13096-46-3 ]

Reference： [1]Journal of Physical Chemistry,1984,vol. 88,p. 5845 - 5851
[2]Journal of the American Chemical Society,1985,vol. 107,p. 2632 - 2635

3
[ 1102-19-8 ]
[ 1102-19-8 ]

Reference： [1]Chemistry Letters,1980,p. 1145 - 1148

4
[ 1102-19-8 ]
[ 1102-19-8 ]

Reference： [1]Journal of the American Chemical Society,1982,vol. 104,p. 2925 - 2926

5
[ 1102-19-8 ]
1,1'-dibenzyl-monohydro-[4,4']bipyridyliumyl; chloride [ No CAS ]

Reference： [1]Journal of Physical Chemistry,1984,vol. 88,p. 5951 - 5956

7
C₂₄H₂₂N₂⁽¹⁺⁾*Cl*Cl^(1-) [ No CAS ]
[ 1102-19-8 ]

Reference： [1]Chemistry Letters,2004,vol. 33,p. 1542 - 1543

8
[ 1102-19-8 ]
[ 90076-65-6 ]
1,1'-dibenzyl-4,4'-dipyridinium bis (bis (trifluoromethylsulfonyl) imide) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water;	EXAMPLE 4; Preparation of 1,1'-dibenzyl-4,4'-dipyridinium bis(bis(trifluoromethylsulfonyl)imide) [28]. A first solution of 1,1'-dibenzyl-4,4'-dipyridinium dichloride (1.795 g) in 10 mL distilled H2O was prepared. A second solution of lithium bis(trifluoromethylsulfonyl)imide (LiNTf2, 1.264 g) in 10 mL distilled H2O was prepared and added slowly by pipette to the first solution with stirring. Salt 28 formed as a white solid. The mixture was filtered, the white solid was collected and dissolved in acetone. The acetone was removed under a vacuum to produce 28 as a white powder.

Reference： [1]Patent: WO2004/800,2003,A2 .Location in patent: Page 34

9
copper(l) cyanide [ No CAS ]
[ 1102-19-8 ]
Cu(1,1'-dibenzyl-4,4'-bipyridinium)(CN)3*2H₂O [ No CAS ]

Reference： [1]Inorganica Chimica Acta,1995,vol. 230,p. 145 - 152
Inorg. Chim. Acta,

10
[ 1102-19-8 ]
[ 153715-08-3 ]
C₂₄H₂₂N₂⁽²⁺⁾*C₂₆H₁₈O₄*2Cl^(1-)*H₂O [ No CAS ]

Reference： [1]Supramolecular Chemistry,2010,vol. 22,p. 221 - 227

11
[ 18958-57-1 ]
[ 1102-19-8 ]
[ 1364040-28-7 ]

Reference： [1]Inorganica Chimica Acta,2012,vol. 384,p. 111 - 116

12
tetra-n-butylammonium [bis(maleonitrildithiolato)cuprate(II)] [ No CAS ]
[ 1102-19-8 ]
[ 1364040-26-5 ]

Reference： [1]Inorganica Chimica Acta,2012,vol. 384,p. 111 - 116

13
[ 42401-87-6 ]
[ 1102-19-8 ]
[ 1364040-30-1 ]

Reference： [1]Inorganica Chimica Acta,2012,vol. 384,p. 111 - 116

14
[ 1102-19-8 ]
[ 7681-11-0 ]
silver(I) iodide [ No CAS ]
[(benzyl viologen )₂(Ag₅I₉)]_n [ No CAS ]

Reference： [1]Zeitschrift fur Anorganische und Allgemeine Chemie,2014,vol. 640,p. 439 - 443

15
[ 1102-19-8 ]
[ 13096-46-3 ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 7853 - 7856

16
[ 10034-85-2 ]
[ 1102-19-8 ]
silver nitrate [ No CAS ]
lead(II) iodide [ No CAS ]
[(benzyl viologen)(Pb₂AgI₇)]_n [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53.1%		[(BV)(Pb2AgI7)]n (2) was also prepared with a solution method. BV·2Cl (0.210 g, 0.5 mmol)was dissolved in 5 mL methanol, and then AgNO3 (0.177 g, 1.05 mmol) was added to giveAgCl. The AgCl solid was removed by filtration. Then, PbI2 (0.230 g, 0.5 mmol) was dissolvedin the filtrate with yellow suspension obtained. Methanol was removed by heating and theresultant solid was dissolved in 18 mL DMF. An additional 0.2 mmol AgNO3 (0.034 g) wasadded into the suspension and the solution was stirred for 2 h. Finally, pH was adjusted to5.0 with 55% HI and then the solution was filtered. The filtrate was allowed to stand forseven days at room temperature with dark red block crystals obtained, and the productwas washed with absolute ethanol (0.232 g, yield 53.1% based on Pb). Anal. Calcd forC24H22AgI7N2Pb2 (1749.01): C, 16.77; H, 1.25; N, 1.60%. Found: C, 16.87; H, 1.39; N, 1.65%. IR(KBr, cm-1): 3436(m), 3038(m), 1632(s), 1553(m), 1440(s), 1337(m), 1027(s), 802(s), 558(w),447(w).

Reference： [1]Journal of Coordination Chemistry,2017,vol. 70,p. 71 - 83

17
cadmium sulfate octahydrate [ No CAS ]
[ 7732-18-5 ]
[ 1147550-11-5 ]
[ 1102-19-8 ]
[1,1'-dibenzyl-4,4'-bipyridium]₄[Cd₄Cl₆(SCN)₁₀(H₂O)₂] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
Ca. 10%	With sulfuric acid; In methanol; at 20.0℃; for 4.8h;pH 2.0;	A solution of L1·2HCl (409mg, 1mmol) in CH3OH (5mL) was added slowly to an aqueous solution (7mL) of a mixture of 3CdSO4·8H2O (257mg, 1mmol) and NH4SCN (152mg, 2mmol). A few drops of dilute H2SO4 were added to acidify the solution to pH 2. The mixture was stirred for ca. 2days, and then filtered. The light-yellow needle crystals of 1 were obtained after ca. 8days of slow evaporation from the filtrate. Yield: ca. 10% based on Cd(II). Anal. Calc. for C106H92N18O2S10Cd4Cl6 1: C, 49.02; H, 3.42. N, 9.71. Found: C, 48.76; H, 3.43; N, 9.55%. IR (cm-1): 3117w, 3043w, 2100s, 2065s, 1635s, 1556w, 1495w, 1437m, 1157w, 905w, 804m, 755m.

Reference： [1]Polyhedron,2017,vol. 127,p. 176 - 185

18
[ 143-66-8 ]
[ 1102-19-8 ]
C₂₄H₂₂N₂⁽²⁺⁾*2C₂₄H₂₀B^(1-) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2017,vol. 139,p. 7681 - 7684

19
[ 1102-19-8 ]
[ 80262-44-8 ]
C₂₄H₂₂N₂⁽²⁺⁾*2Cl^(1-)*C₃₆H₃₆N₂₄O₁₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In water-d2; at 24.84℃;pH 7.0;	General procedure: The spectral changes of the aromatic amines in the presence of CB[6] were monitored with a Hitachi U-3210 spectrophotometer (Tokyo, Japan). The pH conditions for measurements were selected with the base NaOH to avoid the protonation of amines: pH 8.0 for PDA and TD, 10.5 for XDA, and 7.0 for BV. The reaction temperature was controlled at 298 ± 0.1 K by circulating thermostated water. The typical solution concentrations were [PDA] = 9.0 × 10-5 M (M = mol dm-3) and [CB[6]] = 0 to12.8 × 10-5 M.The 1H NMR spectra were measured in D2O with a VarianMercury 300 (300 MHz) at room temperature. Chemicalshifts were recorded as delta values relative to HOD (delta4.79) as an internal standard [15].

Reference： [1]Journal of Inclusion Phenomena and Macrocyclic Chemistry,2017,vol. 88,p. 253 - 257

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[ 1102-19-8 ]

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1,1'-Dibenzyl-[4,4'-bipyridine]-1,1'-diium

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1102-19-8 ] {[proInfo.proName]}

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Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 1102-19-8 ]

[ 1102-19-8 ] Synthesis Path-Upstream 1~1

[ 1102-19-8 ] Synthesis Path-Downstream 1~19

Similar Product of [ 1102-19-8 ]

Related Functional Groups of [ 1102-19-8 ]

Aryls

Related Parent Nucleus of [ 1102-19-8 ]

Pyridines

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[ 1102-19-8 ]

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[ 1102-19-8 ]

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[ 1102-19-8 ]