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[ CAS No. 5292-21-7 ] {[proInfo.proName]}

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Chemical Structure| 5292-21-7
Chemical Structure| 5292-21-7
Structure of 5292-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5292-21-7 ]

CAS No. :5292-21-7 MDL No. :MFCD00001518
Formula : C8H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LJOODBDWMQKMFB-UHFFFAOYSA-N
M.W : 142.20 Pubchem ID :21363
Synonyms :
Chemical Name :Cyclohexylacetic acid

Calculated chemistry of [ 5292-21-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.23
TPSA : 37.3 Ų

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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.38 mg/ml ; 0.0097 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.297 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.07
Solubility : 12.1 mg/ml ; 0.0851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 5292-21-7 ]

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 [ 5292-21-7 ]

* 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.

  • Upstream synthesis route of [ 5292-21-7 ]
  • Downstream synthetic route of [ 5292-21-7 ]

[ 5292-21-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5292-21-7 ]
  • [ 5664-21-1 ]
Reference: [1] Helvetica Chimica Acta, 1980, vol. 63, # 3, p. 588 - 605
[2] Synthesis, 2011, # 18, p. 2935 - 2940
  • 2
  • [ 56-23-5 ]
  • [ 4941-81-5 ]
  • [ 10028-15-6 ]
  • [ 5292-21-7 ]
  • [ 75-07-0 ]
  • [ 5664-21-1 ]
Reference: [1] Journal of Organic Chemistry, 1940, vol. 5, p. 48,50
  • 3
  • [ 5292-21-7 ]
  • [ 1647-26-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 4, p. 404 - 408
  • 4
  • [ 591-49-1 ]
  • [ 201230-82-2 ]
  • [ 1123-25-7 ]
  • [ 13293-59-9 ]
  • [ 4331-54-8 ]
  • [ 7077-04-5 ]
  • [ 5292-21-7 ]
Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1990, vol. 63, # 11.2, p. 2349 - 2353[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1990, vol. 63, # 11, p. 2538 - 2542
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