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[ CAS No. 459-03-0 ] {[proInfo.proName]}

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Chemical Structure| 459-03-0
Chemical Structure| 459-03-0
Structure of 459-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 459-03-0 ]

CAS No. :459-03-0 MDL No. :MFCD00000362
Formula : C9H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :ZUEKIIWSVFBTCM-UHFFFAOYSA-N
M.W : 152.17 Pubchem ID :521187
Synonyms :

Calculated chemistry of [ 459-03-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.18
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.781 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 1.73 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0606 mg/ml ; 0.000398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 459-03-0 ]

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 [ 459-03-0 ]

* 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 [ 459-03-0 ]
  • Downstream synthetic route of [ 459-03-0 ]

[ 459-03-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 462-06-6 ]
  • [ 67-64-1 ]
  • [ 459-03-0 ]
  • [ 1737-19-5 ]
  • [ 2836-82-0 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 9, p. 1603 - 1607
  • 2
  • [ 103-79-7 ]
  • [ 459-03-0 ]
  • [ 1737-19-5 ]
  • [ 2836-82-0 ]
  • [ 21120-43-4 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 49, # 1, p. 115 - 126
[2] Journal of Fluorine Chemistry, 1990, vol. 49, # 1, p. 115 - 126
  • 3
  • [ 462-06-6 ]
  • [ 67-64-1 ]
  • [ 459-03-0 ]
  • [ 1737-19-5 ]
  • [ 2836-82-0 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 9, p. 1603 - 1607
  • 4
  • [ 103-79-7 ]
  • [ 459-03-0 ]
  • [ 1737-19-5 ]
  • [ 2836-82-0 ]
  • [ 21120-43-4 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 49, # 1, p. 115 - 126
[2] Journal of Fluorine Chemistry, 1990, vol. 49, # 1, p. 115 - 126
  • 5
  • [ 459-03-0 ]
  • [ 444308-32-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 35, p. 10491 - 10494[2] Angew. Chem., 2017, vol. 129, p. 10627 - 10630,4
[3] Organic and Biomolecular Chemistry, 2005, vol. 3, # 14, p. 2652 - 2656
[4] Journal of the American Chemical Society, 2014, vol. 136, # 45, p. 15809 - 15812
[5] Tetrahedron Letters, 2002, vol. 43, # 9, p. 1701 - 1703
[6] Tetrahedron Asymmetry, 2011, vol. 22, # 23, p. 1985 - 1993
[7] Angewandte Chemie - International Edition, 2013, vol. 52, # 4, p. 1245 - 1247[8] Angew. Chem., 2013, vol. 125, # 4, p. 1283 - 1285,3
[9] Angewandte Chemie - International Edition, 2015, vol. 54, # 29, p. 8511 - 8514[10] Angew. Chem., 2015, vol. 54, # 29, p. 8511 - 8514,4
[11] Chemical Communications, 2016, vol. 52, # 22, p. 4207 - 4210
[12] Advanced Synthesis and Catalysis, 2017, vol. 359, # 6, p. 1049 - 1057
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