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[ CAS No. 441717-84-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 441717-84-6
Chemical Structure| 441717-84-6
Chemical Structure| 441717-84-6
Structure of 441717-84-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 441717-84-6 ]

CAS No. :441717-84-6 MDL No. :MFCD18255481
Formula : C10H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QOEOGRISHUBJEK-UHFFFAOYSA-N
M.W : 191.16 Pubchem ID :17859248
Synonyms :

Calculated chemistry of [ 441717-84-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 50.19 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.313 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.346 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0842 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 441717-84-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 441717-84-6 ]

* 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.

  • Downstream synthetic route of [ 441717-84-6 ]

[ 441717-84-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 175278-28-1 ]
  • [ 441717-84-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: tetrahydrofuran / 2 h / Reflux 2: potassium <i>tert</i>-butylate / N,N-dimethyl-formamide / 2 h / 120 °C 3: phosphorus(V) oxybromide / acetonitrile / 2 h / Reflux 4: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine / N,N-dimethyl-formamide / 8 h / 75 °C / 6000.6 Torr / Sealed tube 5: sodium hydroxide; water / methanol / 1 h
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