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[ CAS No. 58861-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 58861-53-3
Chemical Structure| 58861-53-3
Chemical Structure| 58861-53-3
Structure of 58861-53-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 58861-53-3 ]

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Product Details of [ 58861-53-3 ]

CAS No. :58861-53-3 MDL No. :MFCD06201382
Formula : C11H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :MHWIDTQQBWGUCD-UHFFFAOYSA-N
M.W : 173.19 Pubchem ID :100868
Synonyms :

Calculated chemistry of [ 58861-53-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.63
TPSA : 12.89 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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.0972 mg/ml ; 0.000561 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.383 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.82
Solubility : 0.00265 mg/ml ; 0.0000153 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 58861-53-3 ]

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 [ 58861-53-3 ]

* 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 [ 58861-53-3 ]
  • Downstream synthetic route of [ 58861-53-3 ]

[ 58861-53-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 58861-53-3 ]
  • [ 33421-36-2 ]
  • [ 1452876-10-6 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 9, p. 6050 - 6054
  • 2
  • [ 58861-53-3 ]
  • [ 33421-36-2 ]
  • [ 1452876-10-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 22, p. 5827 - 5831[2] Angew. Chem., 2013, vol. 125, # 22, p. 5939 - 5943,5
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