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[ CAS No. 41043-88-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 41043-88-3
Chemical Structure| 41043-88-3
Chemical Structure| 41043-88-3
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Product Details of [ 41043-88-3 ]

CAS No. :41043-88-3 MDL No. :MFCD07779439
Formula : C8H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YBMRTOLIRJUOPL-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :565869
Synonyms :

Calculated chemistry of [ 41043-88-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.94
TPSA : 43.37 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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 0.35
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 19.8 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (Ali) : -0.83
Solubility : 23.4 mg/ml ; 0.15 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 8.43 mg/ml ; 0.054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 41043-88-3 ]

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 [ 41043-88-3 ]

* 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.

  • Upstream synthesis route of [ 41043-88-3 ]
  • Downstream synthetic route of [ 41043-88-3 ]

[ 41043-88-3 ] Synthesis Path-Upstream   1~10

  • 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
  • [ 41043-90-7 ]
  • [ 41043-88-3 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 2, p. 440 - 443
  • 4
  • [ 556-48-9 ]
  • [ 41043-88-3 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 17, p. 4859 - 4872
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 8, p. 2496 - 2511
[3] Tetrahedron, 1987, vol. 43, # 12, p. 2681 - 2688
[4] Tetrahedron, 2012, vol. 68, # 10, p. 2363 - 2373
[5] Journal of Organic Chemistry, 2017, vol. 82, # 13, p. 6671 - 6679
  • 5
  • [ 99183-17-2 ]
  • [ 41043-88-3 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 13, p. 6671 - 6679
  • 6
  • [ 58512-50-8 ]
  • [ 41043-88-3 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 12, p. 2681 - 2688
  • 7
  • [ 622-45-7 ]
  • [ 53164-77-5 ]
  • [ 41043-88-3 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 16, p. 4308 - 4311
  • 8
  • [ 4160-49-0 ]
  • [ 41043-88-3 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 2, p. 440 - 443
  • 9
  • [ 18068-06-9 ]
  • [ 41043-88-3 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 13, p. 6671 - 6679
  • 10
  • [ 556-48-9 ]
  • [ 108-24-7 ]
  • [ 41043-88-3 ]
Reference: [1] Journal of the Chemical Society, 1940, p. 10,14
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