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[ CAS No. 652-36-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 652-36-8
Chemical Structure| 652-36-8
Structure of 652-36-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 652-36-8 ]

CAS No. :652-36-8 MDL No. :MFCD00012301
Formula : C8H2F4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WFNRNCNCXRGUKN-UHFFFAOYSA-N
M.W : 238.09 Pubchem ID :69549
Synonyms :

Calculated chemistry of [ 652-36-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.19
TPSA : 74.6 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.68
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.89
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.11 mg/ml ; 0.00467 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.671 mg/ml ; 0.00282 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.28 mg/ml ; 0.00538 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 652-36-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 652-36-8 ]

* 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 [ 652-36-8 ]
  • Downstream synthetic route of [ 652-36-8 ]

[ 652-36-8 ] Synthesis Path-Upstream   1~24

  • 1
  • [ 124-38-9 ]
  • [ 327-54-8 ]
  • [ 652-36-8 ]
Reference: [1] Inorganic Chemistry, 2010, vol. 49, # 20, p. 9350 - 9357
[2] Journal of the American Chemical Society, 2010, vol. 132, # 26, p. 8858 - 8859
[3] Angewandte Chemie - International Edition, 2010, vol. 49, # 46, p. 8674 - 8677
  • 2
  • [ 719-32-4 ]
  • [ 652-36-8 ]
Reference: [1] Patent: EP2123624, 2009, A1, . Location in patent: Page/Page column 9-10
  • 3
  • [ 124-38-9 ]
  • [ 327-54-8 ]
  • [ 652-36-8 ]
  • [ 652-18-6 ]
Reference: [1] Inorganic Chemistry, 2010, vol. 49, # 20, p. 9350 - 9357
  • 4
  • [ 1554-48-9 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1962, p. 4977 - 4986
  • 5
  • [ 392-56-3 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1962, p. 4977 - 4986
[2] Journal of the Chemical Society, 1962, p. 4977 - 4986
[3] Journal of the Chemical Society, 1962, p. 4977 - 4986
[4] Journal of the Chemical Society, 1962, p. 4977 - 4986
[5] Journal of the Chemical Society, 1962, p. 4977 - 4986
[6] Journal of the Chemical Society, 1962, p. 4977 - 4986
  • 6
  • [ 344-03-6 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1965, p. 3372 - 3379
[2] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 7
  • [ 19140-58-0 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1962, p. 4977 - 4986
[2] Journal of the Chemical Society, 1962, p. 4977 - 4986
  • 8
  • [ 4683-67-4 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1962, p. 4977 - 4986
[2] Journal of the Chemical Society, 1962, p. 4977 - 4986
  • 9
  • [ 1554-48-9 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1962, p. 4977 - 4986
  • 10
  • [ 1554-48-9 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1962, p. 4977 - 4986
  • 11
  • [ 16252-45-2 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1967, p. 2626 - 2628
  • 12
  • [ 536-74-3 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1967, p. 2626 - 2628
  • 13
  • [ 727-55-9 ]
  • [ 652-36-8 ]
  • [ 92339-07-6 ]
Reference: [1] Journal of Fluorine Chemistry, 2017, vol. 197, p. 49 - 58
  • 14
  • [ 651-89-8 ]
  • [ 652-36-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, p. 1932 - 1938[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, p. 2183 - 2191
[3] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, p. 1932 - 1938[4] Zhurnal Organicheskoi Khimii, 1991, vol. 27, p. 2183 - 2191
  • 15
  • [ 776-40-9 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 808 - 817
  • 16
  • [ 5216-22-8 ]
  • [ 652-36-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, p. 1932 - 1938[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, p. 2183 - 2191
  • 17
  • [ 140455-18-1 ]
  • [ 652-36-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, p. 1932 - 1938[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, p. 2183 - 2191
  • 18
  • [ 703-87-7 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 808 - 817
  • 19
  • [ 117338-23-5 ]
  • [ 652-36-8 ]
  • [ 5216-22-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, p. 1932 - 1938[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, p. 2183 - 2191
  • 20
  • [ 1835-49-0 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1965, p. 3372 - 3379
[2] Journal of the Chemical Society, [3] Journal of the Chemical Society, 1965, p. 3372
[4] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 21
  • [ 124-38-9 ]
  • [ 4707-24-8 ]
  • [ 652-36-8 ]
Reference: [1] Patent: US6342602, 2002, B1, . Location in patent: Page column 26
  • 22
  • [ 950-71-0 ]
  • [ 652-36-8 ]
Reference: [1] Journal of the Chemical Society, 1965, p. 3372 - 3379
  • 23
  • [ 1897-41-2 ]
  • [ 652-36-8 ]
Reference: [1] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 24
  • [ 651-89-8 ]
  • [ 652-36-8 ]
  • [ 5216-22-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, p. 1932 - 1938[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, p. 2183 - 2191
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