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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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Quality Control of [ 1134-35-6 ]

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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   1~5

  • 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 ]
  • [ 99970-84-0 ]
  • [ 131362-88-4 ]
  • 3
  • [ 1134-35-6 ]
  • [ 99970-84-0 ]
  • [ 131362-91-9 ]
  • 5
  • [ 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.
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