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[ CAS No. 3041-16-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3041-16-5
Chemical Structure| 3041-16-5
Chemical Structure| 3041-16-5
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Product Details of [ 3041-16-5 ]

CAS No. :3041-16-5 MDL No. :MFCD00215855
Formula : C4H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VPVXHAANQNHFSF-UHFFFAOYSA-N
M.W : 102.09 Pubchem ID :18233
Synonyms :

Calculated chemistry of [ 3041-16-5 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 21.6
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -0.23
Log Po/w (WLOGP) : -0.44
Log Po/w (MLOGP) : -0.79
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 0.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.33
Solubility : 48.0 mg/ml ; 0.47 mol/l
Class : Very soluble
Log S (Ali) : -0.06
Solubility : 89.2 mg/ml ; 0.874 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.28
Solubility : 53.2 mg/ml ; 0.521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 3041-16-5 ]

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

Application In Synthesis of [ 3041-16-5 ]

* 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 [ 3041-16-5 ]
  • Downstream synthetic route of [ 3041-16-5 ]

[ 3041-16-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 111-46-6 ]
  • [ 22347-47-3 ]
  • [ 3041-16-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 11, p. 3767 - 3770
[2] Journal of the American Chemical Society, 2015, vol. 137, # 11, p. 3767 - 3770
[3] Journal of the American Chemical Society, 2015, vol. 137, # 11, p. 3767 - 3770
[4] Journal of the American Chemical Society, 2018, vol. 140, # 2, p. 748 - 757
  • 2
  • [ 111-46-6 ]
  • [ 3041-16-5 ]
Reference: [1] Synlett, 2012, vol. 23, # 15, p. 2261 - 2265
[2] Journal of the American Chemical Society, 2015, vol. 137, # 11, p. 3767 - 3770
[3] Angewandte Chemie - International Edition, 2011, vol. 50, # 15, p. 3533 - 3537
[4] Journal of Organic Chemistry, 2004, vol. 69, # 15, p. 5116 - 5119
[5] Catalysis Communications, 2012, vol. 20, p. 68 - 70
[6] Green Chemistry, 2009, vol. 11, # 6, p. 793 - 797
[7] Journal of the American Chemical Society, 2013, vol. 135, # 20, p. 7593 - 7602
[8] Journal of the American Chemical Society, 2018, vol. 140, # 2, p. 748 - 757
[9] Journal of Organic Chemistry, 1999, vol. 64, # 18, p. 6750 - 6755
[10] Bulletin of the Chemical Society of Japan, 2001, vol. 74, # 1, p. 165 - 172
[11] Patent: WO2009/17261, 2009, A1, . Location in patent: Page/Page column 5
[12] Patent: US2010/4471, 2010, A1, . Location in patent: Page/Page column 3
[13] Patent: KR2016/53097, 2016, A, . Location in patent: Paragraph 0026-0027
[14] Patent: US2807629, 1953, ,
  • 3
  • [ 16024-56-9 ]
  • [ 3041-16-5 ]
Reference: [1] Chemical Research in Toxicology, 2012, vol. 25, # 5, p. 1022 - 1028
[2] Chemische Berichte, 1932, vol. 65, p. 923
  • 4
  • [ 123-91-1 ]
  • [ 3041-16-5 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 12, p. 4509 - 4511
[2] Tetrahedron Letters, 1995, vol. 36, # 49, p. 9071 - 9072
[3] Journal of Chemical Research, Miniprint, 1983, # 7, p. 1701 - 1720
  • 5
  • [ 95-59-0 ]
  • [ 3041-16-5 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 604
  • 6
  • [ 123-91-1 ]
  • [ 22347-47-3 ]
  • [ 3041-16-5 ]
YieldReaction ConditionsOperation in experiment
90 %Chromat. at 80℃; for 24 h; In a typical experiment, oxidation of 1,4 dioxane with O2 was performed in a 25 mL two-necked round bottom flask equipped with a reflux condenser; filled with 10 mmol of 1,4 dioxane, and 150 mg of catalyst. The reaction mixture was heated at 80 °C under gentle stirring. At atmospheric pressure, O2 gas from a balloon was bubbled into the reaction mixture at a certain stable flow rate controlled by a mass flow controller. Care should be taken while heating the reaction mixture as dioxane vapours can form a highly combustible mixture with pure oxygen and form explosive peroxides (MSDS 1,4 dioxane). After 24 h, the catalyst was separated from the reaction mixture by simple filtration and the reaction mixture after proper dilution with methanol was analyzed using GC–MS.
Reference: [1] Russian Chemical Bulletin, 2005, vol. 54, # 10, p. 2384 - 2393
[2] Catalysis Communications, 2017, vol. 90, p. 56 - 59
  • 7
  • [ 13382-47-3 ]
  • [ 3041-16-5 ]
Reference: [1] Journal of Materials Chemistry, 2007, vol. 17, # 38, p. 4050 - 4056
  • 8
  • [ 14869-41-1 ]
  • [ 3041-16-5 ]
Reference: [1] Suomen Kemistilehti B, 1944, vol. 17, p. 18[2] Chem.Abstr., 1946, p. 6491
  • 9
  • [ 56127-61-8 ]
  • [ 3041-16-5 ]
  • [ 75-36-5 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 604
  • 10
  • [ 111-46-6 ]
  • [ 497-26-7 ]
  • [ 123-91-1 ]
  • [ 543-75-9 ]
  • [ 3041-16-5 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1996, vol. 32, # 1, p. 23 - 29
[2] Chemistry of Heterocyclic Compounds, 1996, vol. 32, # 1, p. 23 - 29
  • 11
  • [ 3041-16-5 ]
  • [ 142047-97-0 ]
Reference: [1] Chemical Research in Toxicology, 2012, vol. 25, # 5, p. 1022 - 1028
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