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[ CAS No. 85118-05-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 85118-05-4
Chemical Structure| 85118-05-4
Chemical Structure| 85118-05-4
Structure of 85118-05-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85118-05-4 ]

CAS No. :85118-05-4 MDL No. :MFCD00010628
Formula : C7H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :GNQLTCVBSGVGHC-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :522833
Synonyms :

Calculated chemistry of [ 85118-05-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.49
TPSA : 20.23 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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.84 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 7.87 mg/ml ; 0.0546 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.249 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 85118-05-4 ]

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 [ 85118-05-4 ]

* 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 [ 85118-05-4 ]
  • Downstream synthetic route of [ 85118-05-4 ]

[ 85118-05-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 85118-05-4 ]
  • [ 455-86-7 ]
  • [ 34036-07-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 6, p. 855 - 859
  • 2
  • [ 85118-05-4 ]
  • [ 455-86-7 ]
  • [ 34036-07-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 6, p. 855 - 859
  • 3
  • [ 34036-07-2 ]
  • [ 85118-05-4 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 33, p. 4972 - 4983
[2] Tetrahedron Letters, 2014, vol. 55, # 32, p. 4458 - 4462
[3] Patent: WO2014/114694, 2014, A1, . Location in patent: Page/Page column 24
[4] Patent: US2014/213599, 2014, A1, . Location in patent: Paragraph 0149; 0150; 0151
  • 4
  • [ 369-25-5 ]
  • [ 85118-05-4 ]
Reference: [1] Catalysis Science and Technology, 2017, vol. 7, # 6, p. 1297 - 1304
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