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[ CAS No. 455-69-6 ] {[proInfo.proName]}

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Chemical Structure| 455-69-6
Chemical Structure| 455-69-6
Structure of 455-69-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 455-69-6 ]

CAS No. :455-69-6 MDL No. :MFCD11656063
Formula : C7H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MTZKFHSYUSUUIU-UHFFFAOYSA-N
M.W : 155.13 Pubchem ID :345379
Synonyms :

Calculated chemistry of [ 455-69-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.47
TPSA : 39.19 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.26 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 3.64 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.669 mg/ml ; 0.00432 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 455-69-6 ]

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

Application In Synthesis of [ 455-69-6 ]

* 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 [ 455-69-6 ]
  • Downstream synthetic route of [ 455-69-6 ]

[ 455-69-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2459-09-8 ]
  • [ 455-69-6 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 3, p. 255 - 258
[2] Journal of Organic Chemistry, 1989, vol. 54, # 7, p. 1726 - 1731
  • 2
  • [ 695-34-1 ]
  • [ 455-69-6 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 4152
[2] Journal of the American Chemical Society, 1949, vol. 71, p. 4152
  • 3
  • [ 461-87-0 ]
  • [ 455-69-6 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 4152
  • 4
  • [ 186581-53-3 ]
  • [ 402-65-3 ]
  • [ 455-69-6 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 4152
  • 5
  • [ 116241-51-1 ]
  • [ 455-69-6 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 7, p. 1726 - 1731
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