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[ CAS No. 1134-35-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1134-35-6
Chemical Structure| 1134-35-6
Structure of 1134-35-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1134-35-6 ]

CAS No. :1134-35-6 MDL No. :MFCD00006441
Formula : C12H12N2 Boiling Point : No data available
Linear Structure Formula :CH3(C10H6N2)CH3 InChI Key :NBPGPQJFYXNFKN-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :14338
Synonyms :
Chemical Name :4,4'-Dimethyl-2,2'-bipyridine

Calculated chemistry of [ 1134-35-6 ]      Expand+

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 ?2

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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.21 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.758 mg/ml ; 0.00411 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 : 2.0

Safety of [ 1134-35-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1134-35-6 ]

* 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 [ 1134-35-6 ]

[ 1134-35-6 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 4565-31-5 ]
  • [ 1134-35-6 ]
  • 4-(5-Carboxythienyl)-ethenyl-4'-methyl-2,2'-bipyridin [ No CAS ]
  • [ 114527-31-0 ]
  • 2
  • [ 1134-35-6 ]
  • [ 81998-05-2 ]
  • [ 96897-04-0 ]
  • 3
  • [ 1134-35-6 ]
  • [ 99970-84-0 ]
  • [ 131362-88-4 ]
  • 4
  • [ 1134-35-6 ]
  • [ 99970-84-0 ]
  • [ 131362-91-9 ]
  • 6
  • [ 108-89-4 ]
  • etheric methyl lithium-solution [ No CAS ]
  • [ 1134-35-6 ]
  • [ 1620-55-9 ]
  • [ 108-47-4 ]
  • 7
  • [ 1134-35-6 ]
  • [ 99970-84-0 ]
YieldReaction ConditionsOperation in experiment
45% With selenium(IV) oxide; In 1,4-dioxane; for 44h;Inert atmosphere; Reflux; General procedure: To a 100ml two-necked RB, dimethyl bipyridine 1 (500 mg, 0.00271 mol, 1.0 equiv.)was taken, added 100 mL of 1,4-dioxane drop wise and stirred to get a homogenous mixtureand the solution was purged with nitrogen for 15 min bubbling nitrogen into the dioxane withstirring. 0. 663 mg of SeO2 (2.2 equiv) was added and refluxed under N2 atmosphere for 44hours. After the completion of the reaction (Monitored by TLC), the reaction mixture waswashed with warm 1,4-dioxane for 2 to 3 minutes and filtered and 1, 4-dioxane was removedunder reduced pressure. The residue was then dissolved in hot distilled ethyl acetate, filteredand again washed with hot ethyl acetate. The ethyl acetate layer was washed with 1MNa2CO3 (250ml) to remove additional carboxylic acid. The organic layer was dried withanhydrous Na2SO4 and concentrated and the residue was purified on alumina using 60% ethylacetate in petroleum ether to afford the newly synthesized 2,2'-bipyridine 4,4'-dicarbaldehyde was thoroughly characterized by spectroscopic technique such as IR, 1HNMR, 13C NMR and HRMS.
  • 10
  • [ 1134-35-6 ]
  • [ 54117-37-2 ]
  • [ 1428875-52-8 ]
YieldReaction ConditionsOperation in experiment
84% With chloro-trimethyl-silane; In N,N-dimethyl-formamide; at 100℃; for 48h; The antenna ligand for NC-11 was synthesized in a pressure tube containing 4,4'- dimethyl-2,2'-bipyridine (2g, 0.0108 mol) and 9-benzyl- H-carbazole-3-carbaldehyde (6.19g, 0.0217mol) and 0.065mol of trimethylchlorosilane, and magnetic stirrer bar in 70ml DMF. The reaction temperature was raised to 100C and allowed to run for 48 hours with continuous stirring. During the course of the reaction, the color of the reaction mixture changed to yellow and turned orange on cooling and release of pressure from the tube. The solvent was removed using rotary evaporator, and the orange product was recovered by addition of water and filtration under vacuum to furnish the ancillary ligand in 84% yield. Scheme 3 shows a schematic of the synthesis of the antenna ligand for NC-11.
  • 11
  • [ 128-08-5 ]
  • [ 1134-35-6 ]
  • [ 81998-05-2 ]
  • sodium (4'-methyl-2,2'-bipyridin-4-yl)methanesulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium sulfate; dibenzoyl peroxide; In tetrachloromethane; water; 3. Synthesis of a mono-anionic ligand (salt form): sodium (4'-methyl-2,2'-bipyridin-4-yl)methanesulfonate (6) To 4,4'-dimethyl-2,2'-bipyridine (20 g, 108.5 mmol) in 400 mL of anhydrous tetrachloromethane was added 19 g (106.8 mmol) of N-Bromosuccinimide and 2.6 g of benzoyl peroxide. The mixture was refluxed overnight and cooled to room temperature. The solid was removed by filtration and the filtrate concentrated by rotary-evaporation. The column chromatography with triethylamine treated silica column afforded 6 g of 4-(bromomethyl)-4'-methyl-2,2'-bipyridine (5), which was mixed with 4.9 g (38.9 mmol) of Na2SO3 in 100 mL of water. The cloudy mixture was refluxed for six hours. When it was still hot, the supernatant was concentrated to about 30 mL and cooled to room temperature. The yellow precipitate was collected by filtration and washed with dichloromethane to afford 3.6 g of 4'-methyl-2,2'-bipyridin-4-yl)methanesulfonate (6). 1H NMR (D2O, 400 MHz, See ) delta 8.81 (1H), 8.67 (1H), 8.44 (1H), 8.30 (1H), 7.88 (1H), 7.76 (1H), 4.42 (2H), 2.73 (3H).
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