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[ CAS No. 455-01-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 455-01-6
Chemical Structure| 455-01-6
Chemical Structure| 455-01-6
Structure of 455-01-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 455-01-6 ]

CAS No. :455-01-6 MDL No. :MFCD00009710
Formula : C9H9F3O Boiling Point : -
Linear Structure Formula :- InChI Key :YDKIPCCKZKQMDT-UHFFFAOYSA-N
M.W : 190.16 Pubchem ID :95926
Synonyms :

Calculated chemistry of [ 455-01-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.38
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.414 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.681 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0574 mg/ml ; 0.000302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 455-01-6 ]

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 [ 455-01-6 ]

* 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 [ 455-01-6 ]
  • Downstream synthetic route of [ 455-01-6 ]

[ 455-01-6 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 351-35-9 ]
  • [ 455-01-6 ]
Reference: [1] Journal of medicinal chemistry, 1968, vol. 11, # 6, p. 1258 - 1262
[2] Journal of the American Chemical Society, 1982, vol. 104, # 7, p. 1937 - 1951
[3] Journal of Medicinal Chemistry, 2002, vol. 45, # 19, p. 4321 - 4335
[4] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
[5] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 131 - 134
  • 2
  • [ 62451-84-7 ]
  • [ 455-01-6 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 42, p. 14737 - 14741
[2] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
  • 3
  • [ 395-45-9 ]
  • [ 455-01-6 ]
  • [ 79756-81-3 ]
  • [ 79756-81-3 ]
Reference: [1] Chemistry - A European Journal, 1999, vol. 5, # 4, p. 1320 - 1330
[2] Chemistry - A European Journal, 1999, vol. 5, # 4, p. 1320 - 1330
  • 4
  • [ 402-24-4 ]
  • [ 455-01-6 ]
  • [ 454-91-1 ]
  • [ 454-91-1 ]
Reference: [1] Chemistry - A European Journal, 1999, vol. 5, # 4, p. 1320 - 1330
  • 5
  • [ 2338-76-3 ]
  • [ 455-01-6 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 7, p. 1937 - 1951
[2] Journal of medicinal chemistry, 1968, vol. 11, # 6, p. 1258 - 1262
[3] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
  • 6
  • [ 75-21-8 ]
  • [ 402-26-6 ]
  • [ 455-01-6 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 2022
  • 7
  • [ 705-29-3 ]
  • [ 455-01-6 ]
Reference: [1] Journal of medicinal chemistry, 1968, vol. 11, # 6, p. 1258 - 1262
[2] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
  • 8
  • [ 402-24-4 ]
  • [ 455-01-6 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 10, p. 7217 - 7221
[2] Science, 2017, vol. 358, # 6360, p. 215 - 218
  • 9
  • [ 402-24-4 ]
  • [ 455-01-6 ]
  • [ 454-91-1 ]
Reference: [1] Journal of Fluorine Chemistry, 2006, vol. 127, # 9, p. 1252 - 1255
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