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[ CAS No. 6007-85-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6007-85-8
Chemical Structure| 6007-85-8
Chemical Structure| 6007-85-8
Structure of 6007-85-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6007-85-8 ]

CAS No. :6007-85-8 MDL No. :MFCD27976700
Formula : C6H2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :XQTUSPVIMZCNPC-UHFFFAOYSA-N
M.W : 154.14 Pubchem ID :315608
Synonyms :

Calculated chemistry of [ 6007-85-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.06
TPSA : 71.61 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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.58 mg/ml ; 0.0167 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 1.34 mg/ml ; 0.00868 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.72
Solubility : 2.94 mg/ml ; 0.0191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 6007-85-8 ]

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 [ 6007-85-8 ]

* 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 [ 6007-85-8 ]
  • Downstream synthetic route of [ 6007-85-8 ]

[ 6007-85-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 4282-29-5 ]
  • [ 6007-85-8 ]
Reference: [1] Journal of Materials Chemistry C, 2017, vol. 5, # 30, p. 7527 - 7534
[2] RSC Advances, 2015, vol. 5, # 94, p. 77460 - 77468
[3] Patent: WO2008/127029, 2008, A1, . Location in patent: Page/Page column 15; 18-19
[4] Patent: US2010/99840, 2010, A1,
[5] Journal of the American Chemical Society, 2010, vol. 132, # 22, p. 7595 - 7597
[6] Organic Letters, 2004, vol. 6, # 19, p. 3381 - 3384
[7] Journal of the American Chemical Society, 1981, vol. 103, # 10, p. 2760 - 2769
[8] Journal of the American Chemical Society, 2011, vol. 133, # 34, p. 13685 - 13697
[9] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[10] Dyes and Pigments, 2016, vol. 134, p. 129 - 138
[11] Chemistry - A European Journal, 2015, vol. 21, # 24, p. 8754 - 8757
[12] Journal of Organic Chemistry, 1954, vol. 19, p. 70,72
[13] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 2, p. 267 - 270
[14] Journal of Organic Chemistry, 2006, vol. 71, # 26, p. 9602 - 9608
[15] Patent: EP2083011, 2009, A1, . Location in patent: Page/Page column 10
[16] Patent: EP2093228, 2009, A1, . Location in patent: Page/Page column 12
[17] Patent: EP2431371, 2012, A1, . Location in patent: Page/Page column 26
[18] Journal of Polymer Science, Part A: Polymer Chemistry, 2012, vol. 50, # 18, p. 3758 - 3766
[19] Macromolecules, 2013, vol. 46, # 16, p. 6408 - 6418
[20] RSC Advances, 2014, vol. 4, # 68, p. 35868 - 35878
[21] Advanced Synthesis and Catalysis, 2014, vol. 356, # 18, p. 3761 - 3768
[22] Journal of Materials Chemistry A, 2017, vol. 5, # 34, p. 18088 - 18094
[23] Chinese Chemical Letters, 2018, vol. 29, # 3, p. 381 - 384
[24] Patent: US2008/176900, 2008, A1, . Location in patent: Page/Page column 13
[25] Patent: EP1964842, 2008, A1, . Location in patent: Page/Page column 26-27
  • 2
  • [ 18853-32-2 ]
  • [ 6007-85-8 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 19, p. 3381 - 3384
[2] Patent: EP2431371, 2012, A1,
[3] Patent: US2008/176900, 2008, A1,
[4] Patent: EP1964842, 2008, A1,
  • 3
  • [ 4506-94-9 ]
  • [ 6007-85-8 ]
Reference: [1] Chimia, 1959, vol. 13, p. 107
  • 4
  • [ 6007-85-8 ]
  • [ 32281-36-0 ]
  • [ 33527-22-9 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 10, p. 2760 - 2769
  • 5
  • [ 6007-85-8 ]
  • [ 111-86-4 ]
  • [ 773881-43-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2014, vol. 356, # 18, p. 3761 - 3768
[2] Chemistry of Materials, 2010, vol. 22, # 9, p. 2696 - 2698
[3] Journal of Polymer Science, Part A: Polymer Chemistry, 2012, vol. 50, # 18, p. 3758 - 3766
  • 6
  • [ 6007-85-8 ]
  • [ 773881-43-9 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 19, p. 3381 - 3384
[2] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[3] RSC Advances, 2015, vol. 5, # 94, p. 77460 - 77468
[4] Journal of Materials Chemistry A, 2017, vol. 5, # 34, p. 18088 - 18094
  • 7
  • [ 6007-85-8 ]
  • [ 566939-58-0 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 19, p. 3381 - 3384
[2] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[3] RSC Advances, 2015, vol. 5, # 94, p. 77460 - 77468
[4] Journal of Materials Chemistry A, 2017, vol. 5, # 34, p. 18088 - 18094
  • 8
  • [ 104-75-6 ]
  • [ 6007-85-8 ]
  • [ 1231160-83-0 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: at 130℃; for 20 h; Inert atmosphere
Stage #2: With pyridine; dibromo sulfoxide In toluene at 0 - 130℃; for 23 h; Inert atmosphere
2 mmol of 3,4-thiophenedicarboxylic anhydride and 3mmol 2-ethyl-1-hexylamine was added to a refluxing reactor equipped with a stirrer, 15 mL of a toluene solvent was added, The reaction was refluxed for 20 h at 130 °C under nitrogen and the reaction was allowed to cool to room temperature. And 16 mmol of dibromo sulfoxide was added with stirring at 0 °C, Then, 18 mmol of anhydrous pyridine was added thereto, and the mixture was stirred at room temperature for 3 hours. Heated to 130 °C reflux reaction 20h, the end of the reaction, the reaction cooled to room temperature, And then the product slowly dumped in a beaker containing ice, stirring constantly, The organic layer was collected by extraction with dichloromethane, and the organic layer was dried over anhydrous magnesium sulfate, filtered, evaporated, and subjected to column chromatography, rotary distillation, suction filtration and vacuum drying to obtain a compound of the formula of the product, the product yield was 90percent.
Reference: [1] Patent: CN104402901, 2016, B, . Location in patent: Paragraph 0043; 0045; 0047
  • 9
  • [ 6007-85-8 ]
  • [ 1231160-83-0 ]
Reference: [1] Chemistry - An Asian Journal, 2013, vol. 8, # 1, p. 168 - 177
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