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[ CAS No. 51108-29-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51108-29-3
Chemical Structure| 51108-29-3
Chemical Structure| 51108-29-3
Structure of 51108-29-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 51108-29-3 ]

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Product Details of [ 51108-29-3 ]

CAS No. :51108-29-3 MDL No. :MFCD13196660
Formula : C8H4FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ROFGDCOBISHGRK-UHFFFAOYSA-N
M.W : 165.12 Pubchem ID :22064632
Synonyms :

Calculated chemistry of [ 51108-29-3 ]

Physicochemical Properties

Num. heavy atoms : 12
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 : 41.78
TPSA : 46.17 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.93 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 7.02 mg/ml ; 0.0425 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.148 mg/ml ; 0.000895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 51108-29-3 ]

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 [ 51108-29-3 ]

* 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 [ 51108-29-3 ]
  • Downstream synthetic route of [ 51108-29-3 ]

[ 51108-29-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 51108-29-3 ]
  • [ 144851-82-1 ]
  • [ 1356116-39-6 ]
  • [ 1356116-41-0 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 3, p. 946 - 949
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