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[ CAS No. 68886-07-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 68886-07-7
Chemical Structure| 68886-07-7
Chemical Structure| 68886-07-7
Structure of 68886-07-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68886-07-7 ]

CAS No. :68886-07-7 MDL No. :MFCD09027748
Formula : C8H7FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YBHJEGWOCHZSGY-UHFFFAOYSA-N
M.W : 170.14 Pubchem ID :19361977
Synonyms :

Calculated chemistry of [ 68886-07-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.97
TPSA : 57.53 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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.43 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -1.93
Solubility : 1.99 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.27 mg/ml ; 0.0134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 68886-07-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 68886-07-7 ]

* 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 [ 68886-07-7 ]
  • Downstream synthetic route of [ 68886-07-7 ]

[ 68886-07-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 883531-28-0 ]
  • [ 68886-07-7 ]
Reference: [1] Patent: WO2010/4347, 2010, A1, . Location in patent: Page/Page column 30
  • 2
  • [ 78989-55-6 ]
  • [ 68886-07-7 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1993, vol. 237, p. 399 - 406
  • 3
  • [ 372-20-3 ]
  • [ 68886-07-7 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1993, vol. 237, p. 399 - 406
  • 4
  • [ 1042702-57-7 ]
  • [ 68886-07-7 ]
Reference: [1] Canadian Journal of Chemistry, 2011, vol. 89, # 3, p. 364 - 384
  • 5
  • [ 68886-07-7 ]
  • [ 18107-18-1 ]
  • [ 91361-59-0 ]
Reference: [1] Patent: WO2010/4347, 2010, A1, . Location in patent: Page/Page column 30
  • 6
  • [ 67-56-1 ]
  • [ 68886-07-7 ]
  • [ 91361-59-0 ]
Reference: [1] Patent: WO2012/138845, 2012, A1, . Location in patent: Page/Page column 45-46
[2] Patent: WO2013/74388, 2013, A1, . Location in patent: Page/Page column 68
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