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[ CAS No. 367-34-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 367-34-0
Chemical Structure| 367-34-0
Chemical Structure| 367-34-0
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Product Details of [ 367-34-0 ]

CAS No. :367-34-0 MDL No. :MFCD00007649
Formula : C6H4F3N Boiling Point : -
Linear Structure Formula :- InChI Key :QMYVWJVVVMIBMM-UHFFFAOYSA-N
M.W : 147.10 Pubchem ID :94953
Synonyms :

Calculated chemistry of [ 367-34-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.72
TPSA : 26.02 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.0 mg/ml ; 0.00682 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 2.96 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.205 mg/ml ; 0.0014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 367-34-0 ]

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

Application In Synthesis of [ 367-34-0 ]

* 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 [ 367-34-0 ]
  • Downstream synthetic route of [ 367-34-0 ]

[ 367-34-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 366-50-7 ]
  • [ 367-34-0 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 37, p. 5245 - 5247
[2] Tetrahedron, 2017, vol. 73, # 9, p. 1219 - 1229
  • 2
  • [ 2105-61-5 ]
  • [ 367-34-0 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 9, p. 2009 - 2013
  • 3
  • [ 127-19-5 ]
  • [ 133622-65-8 ]
  • [ 367-34-0 ]
Reference: [1] Patent: EP415585, 1991, A1,
  • 4
  • [ 367-25-9 ]
  • [ 367-34-0 ]
  • [ 3862-73-5 ]
Reference: [1] Journal of Fluorine Chemistry, 2005, vol. 126, # 4, p. 661 - 667
  • 5
  • [ 771-60-8 ]
  • [ 367-34-0 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 9, p. 1219 - 1229
  • 6
  • [ 653-22-5 ]
  • [ 367-34-0 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 9, p. 1219 - 1229
  • 7
  • [ 371-40-4 ]
  • [ 367-34-0 ]
Reference: [1] Journal of Fluorine Chemistry, 2005, vol. 126, # 4, p. 661 - 667
  • 8
  • [ 367-34-0 ]
  • [ 2268-16-8 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
  • 9
  • [ 367-34-0 ]
  • [ 17533-08-3 ]
Reference: [1] Canadian Journal of Chemistry, 1967, vol. 45, p. 2569 - 2575
  • 10
  • [ 367-34-0 ]
  • [ 2105-61-5 ]
Reference: [1] ChemSusChem, 2012, vol. 5, # 2, p. 312 - 319
  • 11
  • [ 367-25-9 ]
  • [ 367-34-0 ]
  • [ 3862-73-5 ]
Reference: [1] Journal of Fluorine Chemistry, 2005, vol. 126, # 4, p. 661 - 667
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