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[ CAS No. 185147-08-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 185147-08-4
Chemical Structure| 185147-08-4
Structure of 185147-08-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 185147-08-4 ]

CAS No. :185147-08-4 MDL No. :MFCD03788510
Formula : C8H6FN Boiling Point : -
Linear Structure Formula :- InChI Key :ZMEAHKIIWJDJFT-UHFFFAOYSA-N
M.W : 135.14 Pubchem ID :2779180
Synonyms :

Calculated chemistry of [ 185147-08-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.08
TPSA : 23.79 ?2

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) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.203 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.19 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.103 mg/ml ; 0.000762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 185147-08-4 ]

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

Application In Synthesis of [ 185147-08-4 ]

* 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 [ 185147-08-4 ]
  • Downstream synthetic route of [ 185147-08-4 ]

[ 185147-08-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 557-21-1 ]
  • [ 95-52-3 ]
  • [ 185147-07-3 ]
  • [ 170572-49-3 ]
  • [ 185147-08-4 ]
Reference: [1] ACS Catalysis, 2019, vol. 9, # 3, p. 1979 - 1984
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