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[ CAS No. 1137-68-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1137-68-4
Chemical Structure| 1137-68-4
Structure of 1137-68-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1137-68-4 ]

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Product Details of [ 1137-68-4 ]

CAS No. :1137-68-4 MDL No. :MFCD00005586
Formula : C12H9N3 Boiling Point : No data available
Linear Structure Formula :NC5H4CN(C6H4)NH InChI Key :YNFBMDWHEHETJW-UHFFFAOYSA-N
M.W : 195.22 Pubchem ID :70821
Synonyms :
Chemical Name :2-(2-Pyridyl)benzimidazole

Calculated chemistry of [ 1137-68-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.32
TPSA : 41.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.173 mg/ml ; 0.000884 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.475 mg/ml ; 0.00243 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.06
Solubility : 0.0017 mg/ml ; 0.00000873 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1137-68-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1137-68-4 ]

* 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 [ 1137-68-4 ]

[ 1137-68-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1137-68-4 ]
  • [ 4761-00-6 ]
  • [ 1245631-71-3 ]
YieldReaction ConditionsOperation in experiment
85% General procedure: In a two-necked, 100-mL round-bottom flask equipped with a blanket of nitrogen (N2) was placed 30mL of anhydrous toluene or tetrahydrofuran (THF) at room temperature for each ligand. KOH (0.56 g, 10.0mmol) was added to these solutions, then a solution of 2-pyridylbenzimidazole (1.95 g, 10.0 mmol) in anhydrous toluene (10 mL) was slowly added and stirred at reflux for 6 h. To these solutions, benzyl halides were added such as 2,4,6-trimethylbenzyl bromide (2.13 g, 10.0 mmol) for ligand 2A1 , 2,3,4,5,6-pentamethylbenzylbromide(2.45 g, 10.0 mmol) for ligand 2A2, 1,2-bis(bromomethyl)benzene (1.32 g, 5.0 mmol) for ligand 3B1, 2,4-bis(bromomethyl)-1,3,5-trimethylbenzene (1.53 g, 5.0 mmol) for ligand 3B2, 1,4-bis(bromomethyl)-2,3,5,6-tetramethylbenzene (1.60 g, 5.0 mmol) for ligand 3B3, and 1,3,5-tris(bromomethyl)-2,4,6-trimethylbenzene(1.33 g, 3.3 mmol) for ligand 4C1, respectively, and then heated under reflux for 24 h. The volatiles were evaporated in vacuum to dryness. The residue was dissolved in CH2Cl2 and filtered via cannula on Celite. The solution was concentrated to 15 mL and then the desired product was precipitated in 30 mL of n-hexane.
  • 2
  • [ 1137-68-4 ]
  • [ 4761-00-6 ]
  • C22H21Cl2N3Pd [ No CAS ]
  • 3
  • [ 31191-08-9 ]
  • [ 95-54-5 ]
  • [ 1137-68-4 ]
YieldReaction ConditionsOperation in experiment
70% With sodium thiosulfate; In water; N,N-dimethyl-formamide; at 90℃;Cooling with ice; O-phenylenediamine (5.24 g, 48 mmol) of pyridinecarboxaldehyde (4.37 g, 40 mmol) was dissolved in DMF, respectively, and an aqueous solution of sodium thiosulfate (7.92 g, 40 mmol) was added thereto, and the mixture was heated to 90 C overnight in an oil bath. At the end of the reaction, the reaction was poured into water to give the product A2, yield 70%.
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