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[ CAS No. 539-88-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 539-88-8
Chemical Structure| 539-88-8
Chemical Structure| 539-88-8
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Product Details of [ 539-88-8 ]

CAS No. :539-88-8 MDL No. :MFCD00009209
Formula : C7H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GMEONFUTDYJSNV-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :10883
Synonyms :

Calculated chemistry of [ 539-88-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.25
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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 0.07
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.45
Solubility : 51.4 mg/ml ; 0.356 mol/l
Class : Very soluble
Log S (Ali) : -0.53
Solubility : 42.1 mg/ml ; 0.292 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 4.74 mg/ml ; 0.0329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 539-88-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H302+H332-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 539-88-8 ]

* 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 [ 539-88-8 ]
  • Downstream synthetic route of [ 539-88-8 ]

[ 539-88-8 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 98-00-0 ]
  • [ 64-17-5 ]
  • [ 6270-56-0 ]
  • [ 539-88-8 ]
Reference: [1] Journal of Catalysis, 2016, vol. 333, p. 184 - 199
  • 2
  • [ 98-00-0 ]
  • [ 64-17-5 ]
  • [ 6270-56-0 ]
  • [ 539-88-8 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 93, p. 90232 - 90238
[2] RSC Advances, 2015, vol. 5, # 97, p. 79224 - 79231
[3] RSC Advances, 2015, vol. 5, # 97, p. 79224 - 79231
[4] ChemCatChem, 2014, vol. 6, # 11, p. 3080 - 3083
[5] Green Chemistry, 2014, vol. 16, # 9, p. 4292 - 4305
[6] Catalysis Communications, 2014, vol. 58, p. 76 - 79
[7] Journal of Catalysis, 2016, vol. 333, p. 184 - 199
[8] Catalysis Communications, 2015, vol. 59, p. 175 - 179
[9] Green Chemistry, 2017, vol. 19, # 4, p. 963 - 976
  • 3
  • [ 98-00-0 ]
  • [ 64-17-5 ]
  • [ 591-11-7 ]
  • [ 591-12-8 ]
  • [ 6270-56-0 ]
  • [ 539-88-8 ]
YieldReaction ConditionsOperation in experiment
23.3 %Chromat. at 110℃; for 1.5 h; Autoclave General procedure: Catalytic experiments were performed in liquid phase in a stainless-steel stirred autoclave (500 mL) fitted with temperature control and a pressure gauge. Typically, 7.6 g of furfuryl alcohol were mixed with 3 g of catalyst and 300 mL of the corresponding alcohol used as reaction media (methanol, ethanol or 2-propanol).Catalytic tests were also carried out using α-angelica lactone, levulinic acid and iso-propyl levulinate as substrates. Decane was added as internal standard for analytical purposes in a concentration of 10 g L−1. After closing the reactor, stirring was fixed in 1000 rpm and a heating rate of 2.5C min−1 was established.Samples were taken periodically and the solution filtered into avial. Selected catalysts were tested in the temperature range of130–170C.
Reference: [1] Applied Catalysis A: General, 2017, vol. 537, p. 74 - 82
  • 4
  • [ 98-00-0 ]
  • [ 64-17-5 ]
  • [ 6270-56-0 ]
  • [ 1446756-00-8 ]
  • [ 539-88-8 ]
Reference: [1] Green Chemistry, 2014, vol. 16, # 3, p. 1436 - 1443
[2] ChemCatChem, 2014, vol. 6, # 11, p. 3080 - 3083
  • 5
  • [ 98-00-0 ]
  • [ 64-17-5 ]
  • [ 6270-56-0 ]
  • [ 60-29-7 ]
  • [ 1446756-00-8 ]
  • [ 539-88-8 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 97, p. 79224 - 79231
  • 6
  • [ 539-88-8 ]
  • [ 65202-58-6 ]
Reference: [1] Patent: EP3333157, 2018, A1,
  • 7
  • [ 539-88-8 ]
  • [ 13327-27-0 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 239,242
[2] Patent: EP3333157, 2018, A1,
  • 8
  • [ 539-88-8 ]
  • [ 1912-43-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1886, vol. 236, p. 147
  • 9
  • [ 64-17-5 ]
  • [ 57-50-1 ]
  • [ 3198-49-0 ]
  • [ 539-88-8 ]
Reference: [1] ChemSusChem, 2011, vol. 4, # 6, p. 723 - 726
  • 10
  • [ 64-17-5 ]
  • [ 50-99-7 ]
  • [ 3198-49-0 ]
  • [ 539-88-8 ]
Reference: [1] ChemSusChem, 2011, vol. 4, # 6, p. 723 - 726
  • 11
  • [ 64-17-5 ]
  • [ 50-99-7 ]
  • [ 3198-49-0 ]
  • [ 539-88-8 ]
  • [ 108-29-2 ]
Reference: [1] ChemPlusChem, 2016, vol. 81, # 1, p. 135 - 142
  • 12
  • [ 539-88-8 ]
  • [ 6223-78-5 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1906, vol. 143, p. 496
  • 13
  • [ 539-88-8 ]
  • [ 6149-46-8 ]
  • [ 10488-69-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 6, p. 1826 - 1828
  • 14
  • [ 74877-08-0 ]
  • [ 539-88-8 ]
  • [ 74877-08-0 ]
  • [ 176707-77-0 ]
Reference: [1] Tetrahedron Asymmetry, 2007, vol. 18, # 11, p. 1330 - 1337
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