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[ CAS No. 6833-47-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6833-47-2
Chemical Structure| 6833-47-2
Structure of 6833-47-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6833-47-2 ]

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Product Details of [ 6833-47-2 ]

CAS No. :6833-47-2 MDL No. :MFCD01076323
Formula : C9H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 156.22 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 6833-47-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.03
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 2.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.694 mg/ml ; 0.00444 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.126 mg/ml ; 0.000804 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.24
Solubility : 9.05 mg/ml ; 0.0579 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 6833-47-2 ]

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

Application In Synthesis of [ 6833-47-2 ]

* 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 [ 6833-47-2 ]

[ 6833-47-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 67-56-1 ]
  • [ 6833-47-2 ]
  • [ 75839-91-7 ]
  • [ 75839-82-6 ]
  • 2
  • [ 619-64-7 ]
  • [ 6833-47-2 ]
YieldReaction ConditionsOperation in experiment
platinum (IV) oxide; platinum; In acetic acid; a) 4-ethylcyclohexanecarboxylic acid To a solution of 4-ethylbenzoic acid (10 g) in acetic acid (150 ml) was added platinum(IV) oxide (1.0 g), and the mixture was stirred at room temperature under a hydrogen atmosphere at 3 atm for 3 hr. The platinum catalyst was filtered off through a Celite pad, and the filtrate was concentrated to give the title compound (10.0 g).
  • 3
  • [ 6833-47-2 ]
  • [ 67589-87-1 ]
  • 4
  • [ 6833-47-2 ]
  • [ 75-03-6 ]
  • [ 114660-05-8 ]
  • 5
  • [ 6833-47-2 ]
  • [ 74-88-4 ]
  • [ 72431-81-3 ]
  • 6
  • [ 622-96-8 ]
  • [ 6833-47-2 ]
  • 7
  • [ 6833-47-2 ]
  • N-(4-Tolyl)-4-ethylcyclohexanecarboxamide [ No CAS ]
  • 8
  • [ 6833-47-2 ]
  • N-(4-Bromophenyl)-4-ethylcyclohexanecarboxamide [ No CAS ]
  • 9
  • [ 6833-47-2 ]
  • N-(4-Methoxyphenyl)-4-ethylcyclohexanecarboxamide [ No CAS ]
  • 10
  • [ 6833-47-2 ]
  • N-(4-Carboxyphenyl)-4-ethylcyclohexanecarboxamide [ No CAS ]
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Technical Information

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