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[ CAS No. 13482-22-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13482-22-9
Chemical Structure| 13482-22-9
Structure of 13482-22-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13482-22-9 ]

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Product Details of [ 13482-22-9 ]

CAS No. :13482-22-9 MDL No. :MFCD02093817
Formula : C6H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BXBJZYXQHHPVGO-UHFFFAOYSA-N
M.W : 114.14 Pubchem ID :543706
Synonyms :
Chemical Name :4-Hydroxycyclohexanon

Calculated chemistry of [ 13482-22-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.2
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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.41
Solubility : 44.5 mg/ml ; 0.39 mol/l
Class : Very soluble
Log S (Ali) : -0.11
Solubility : 89.4 mg/ml ; 0.783 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.57
Solubility : 30.5 mg/ml ; 0.267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 13482-22-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13482-22-9 ]

* 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 [ 13482-22-9 ]
  • Downstream synthetic route of [ 13482-22-9 ]

[ 13482-22-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 13482-22-9 ]
  • [ 75-36-5 ]
  • [ 41043-88-3 ]
YieldReaction ConditionsOperation in experiment
91% at 0 - 20℃; for 12.5 h; Inert atmosphere General procedure: 4-Hydroxy-cyclohexanone 1 (2.0 mmol) was dissolved in 3 mL of pyridine at 0 °C. The corresponding acid chloride 2 (1.5 equiv) was added drop-wise at this temperature over a period of 30 min. After stirring for 12 h at room temperature, the mixture was directly poured on a column of silica gel and purified by flash chromatography (hexane/ethyl acetate 1:1). The esters 3-16 were isolated as colorless oils in analytically pure form in the yields given in Table 1.
Reference： [1] Tetrahedron, 2012, vol. 68, # 10, p. 2363 - 2373
  • 2
  • [ 13482-22-9 ]
  • [ 108-24-7 ]
  • [ 41043-88-3 ]
Reference： [1] Journal of Organic Chemistry, 2006, vol. 71, # 22, p. 8431 - 8437
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 8, p. 2496 - 2511
[3] Chemistry - A European Journal, 2007, vol. 13, # 17, p. 4859 - 4872
[4] European Journal of Medicinal Chemistry, 2003, vol. 38, # 2, p. 169 - 177
  • 3
  • [ 13482-22-9 ]
  • [ 40503-87-5 ]
Reference： [1] Journal of Medicinal Chemistry, 1972, vol. 15, # 12, p. 1239 - 1243
  • 4
  • [ 13482-22-9 ]
  • [ 38622-91-2 ]
  • [ 24056-34-6 ]
Reference： [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1980, vol. 35, # 11, p. 1451 - 1454
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