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[ CAS No. 68065-81-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68065-81-6
Chemical Structure| 68065-81-6
Structure of 68065-81-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 68065-81-6 ]

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Product Details of [ 68065-81-6 ]

CAS No. :68065-81-6 MDL No. :MFCD01076317
Formula : C24H29N Boiling Point : -
Linear Structure Formula :- InChI Key :QKEBUASRTJNJJS-UHFFFAOYSA-N
M.W : 331.49 Pubchem ID :106491
Synonyms :

Calculated chemistry of [ 68065-81-6 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.46
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.51
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.39
Log Po/w (XLOGP3) : 8.22
Log Po/w (WLOGP) : 7.08
Log Po/w (MLOGP) : 5.18
Log Po/w (SILICOS-IT) : 6.84
Consensus Log Po/w : 6.34

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.03
Solubility : 0.0000307 mg/ml ; 0.0000000927 mol/l
Class : Poorly soluble
Log S (Ali) : -8.58
Solubility : 0.000000871 mg/ml ; 0.0000000026 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.19
Solubility : 0.00000217 mg/ml ; 0.0000000065 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.61

Safety of [ 68065-81-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 68065-81-6 ]

* 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 [ 68065-81-6 ]

[ 68065-81-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 109-65-9 ]
  • [ 68065-81-6 ]
  • 1-[4'-(4-Pentyl-cyclohexyl)-biphenyl-4-yl]-pentan-1-one [ No CAS ]
  • 2
  • [ 74-96-4 ]
  • [ 68065-81-6 ]
  • 1-[4'-(4-Pentyl-cyclohexyl)-biphenyl-4-yl]-propan-1-one [ No CAS ]
  • 3
  • [ 68065-81-6 ]
  • [ 106-94-5 ]
  • 1-[4'-(4-Pentyl-cyclohexyl)-biphenyl-4-yl]-butan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
The dried amide is dissolved at 40 in 170 ml of dimethyl formamide. To this solution are added dropwise at 50, in the course of 30 minutes, 26 g of phosphorus oxide trichloride. After 1 hour, the reaction mixture is poured into 300 ml of ice water. By several extractions with 100 ml amounts of dichloromethane, washing of the extracts with 5% sodium bicarbonate solution and then with water, drying over sodium sulphate and evaporation, 4-cyano-4'-(trans-4-pentyl-cyclohexyl)-biphenyl is isolated. It is purified by recrystallisation from ethanol; m.p. 93, c.p. 219.
  • 5
  • [ 68065-81-6 ]
  • 4'-(trans-4-pentylcyclohexyl)-4-biphenylcarboxaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; diisobutylaluminium hydride; In dichloromethane; water; argon; toluene; (a) A solution of 10.0 g of 4'-(trans-4-pentylcyclohexyl)-4-biphenylcarbonitrile in 150 ml of methylene chloride was placed at -35 C. in a sulphonation flast while gassing with argon and treated within 8 minutes with 40 ml of an about 1.5N solution of diisobutylaluminium hydride in toluene. After completion of the addition, the mixture was stirred for 2 hours at -35 C. and then for a further 1.5 hours with gradual warming to 0 C., before it was treated cautiously with 100 ml of 1N sulphuric acid and extracted three times with 150 ml of diethyl ether each time. The organic phases were washed with 100 ml of 1N sulphuric acid, twice with 100 ml of water each time and once with 100 ml of saturated sodium chloride solution, dried over magnesium sulphate and concentrated. There were obtained 9.5 g (95%) of 4'-(trans-4-pentylcyclohexyl)-4-biphenylcarboxaldehyde as a colourless, crystalline mass (m.p. 115-116 C.) which was used in the following step without further purification. Rf value [toluene/ethyl acetate (19:1)]: educt 0.65, product 0.52.
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