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[ CAS No. 319-03-9 ] {[proInfo.proName]}

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Chemical Structure| 319-03-9
Chemical Structure| 319-03-9
Structure of 319-03-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 319-03-9 ]

CAS No. :319-03-9 MDL No. :MFCD00191363
Formula : C8H3FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XVMKZAAFVWXIII-UHFFFAOYSA-N
M.W : 166.11 Pubchem ID :67572
Synonyms :
Chemical Name :5-Fluoroisobenzofuran-1,3-dione

Calculated chemistry of [ 319-03-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.15
TPSA : 43.37 ?2

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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.812 mg/ml ; 0.00489 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 0.987 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.304 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 319-03-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 319-03-9 ]

* 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 [ 319-03-9 ]

[ 319-03-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 319-03-9 ]
  • [ 1544-75-8 ]
YieldReaction ConditionsOperation in experiment
50% With trimethylsilylazide; In tetrahydrofuran; for 30h;Reflux; General procedure: To a solution of phthalic anhydride in THF (1.0 mm), TMSA (4.0 equiv.) was added and the mixture was refluxed with stirring for 30 h. The resulting solution was concentrated in vacuo until a solid formed. The solid was washed with diethyl ether (5×4 ml) to obtain high purity imidazolin-2-ones 3.
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