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[ CAS No. 147622-85-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 147622-85-3
Chemical Structure| 147622-85-3
Structure of 147622-85-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 147622-85-3 ]

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Product Details of [ 147622-85-3 ]

CAS No. :147622-85-3 MDL No. :MFCD26143179
Formula : C18H22F2O Boiling Point : -
Linear Structure Formula :- InChI Key :IUJMYVYPSSBPCX-UHFFFAOYSA-N
M.W : 292.36 Pubchem ID :11493045
Synonyms :

Calculated chemistry of [ 147622-85-3 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.61
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.17
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.3
Log Po/w (XLOGP3) : 4.8
Log Po/w (WLOGP) : 5.84
Log Po/w (MLOGP) : 4.87
Log Po/w (SILICOS-IT) : 5.38
Consensus Log Po/w : 4.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.00513 mg/ml ; 0.0000175 mol/l
Class : Moderately soluble
Log S (Ali) : -4.89
Solubility : 0.00376 mg/ml ; 0.0000129 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.48
Solubility : 0.00097 mg/ml ; 0.00000332 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.06

Safety of [ 147622-85-3 ]

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 [ 147622-85-3 ]

* 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 [ 147622-85-3 ]

[ 147622-85-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 147622-85-3 ]
  • [ 157396-55-9 ]
  • 2
  • [ 147622-85-3 ]
  • trans-1-[trans-4-(3,4-difluorophenyl)cyclohexyl]-4-(trifluoromethoxy)cyclohexane [ No CAS ]
  • 3
  • [ 147622-85-3 ]
  • O-{trans-4-[trans-4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl} S-methyl dithiocarbonate [ No CAS ]
  • 4
  • [ 147622-85-3 ]
  • 4-(3,4-Difluoro-phenyl)-4'-methoxy-bicyclohexyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
Formic acid was added to a toluene solution of the product, followed by stirring at room temperature for 4 hours. Water was added thereto, and the organic layer was separated, washed with a sodium bicarbonate aqueous solution, and dried. The solvent was removed by distillation, and the residue was recrystallized from ethanol to obtain white crystals of 4-[trans-4-(3,4-difluorophenyl)cyclohexyl]cyclohexanone.
  • 6
  • [ 147622-85-3 ]
  • C28H35F2N3 [ No CAS ]
  • 7
  • [ 4931-00-4 ]
  • [ 147622-85-3 ]
  • C24H29F2N3 [ No CAS ]
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