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[ CAS No. 114435-02-8 ] {[proInfo.proName]}

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Chemical Structure| 114435-02-8
Chemical Structure| 114435-02-8
Structure of 114435-02-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 114435-02-8 ]

CAS No. :114435-02-8 MDL No. :MFCD06247543
Formula : C3H3FO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SBLRHMKNNHXPHG-UHFFFAOYSA-N
M.W : 106.05 Pubchem ID :2769656
Synonyms :
Chemical Name :4-Fluoro-1,3-dioxolan-2-one

Calculated chemistry of [ 114435-02-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 17.23
TPSA : 35.53 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) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : -0.33
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : -0.6
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.29
Solubility : 54.4 mg/ml ; 0.513 mol/l
Class : Very soluble
Log S (Ali) : 0.05
Solubility : 118.0 mg/ml ; 1.11 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.06
Solubility : 92.6 mg/ml ; 0.873 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 114435-02-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H317-H319 Packing Group:
GHS Pictogram:
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