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Chemistry
Heterocyclic Building Blocks
Benzisoxazoles
6-Fluorobenzo[d]isoxazol-3(2H)-one
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Benzisoxazoles
Fluorinated Building Blocks Amides

[ CAS No. 99822-24-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 99822-24-9
Chemical Structure| 99822-24-9
Chemical Structure| 99822-24-9
Structure of 99822-24-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 99822-24-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 99822-24-9 ]

Product Details of [ 99822-24-9 ]

CAS No. :99822-24-9 MDL No. :MFCD13180537
Formula : C7H4FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IKEBFZVFBZYVLM-UHFFFAOYSA-N
M.W : 153.11 Pubchem ID :11355591
Synonyms :

Calculated chemistry of [ 99822-24-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.79
TPSA : 46.0 Ų

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.02 mg/ml ; 0.00667 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 2.4 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.126 mg/ml ; 0.000824 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 99822-24-9 ]

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:

Tags: 99822-24-9 synthesis path| 99822-24-9 SDS| 99822-24-9 COA| 99822-24-9 purity| 99822-24-9 application| 99822-24-9 NMR| 99822-24-9 COA| 99822-24-9 structure

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