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

[ CAS No. 99822-23-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99822-23-8
Chemical Structure| 99822-23-8
Structure of 99822-23-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 99822-23-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 99822-23-8 ]

SDS Specification
Alternatived Products of [ 99822-23-8 ]

Product Details of [ 99822-23-8 ]

CAS No. :99822-23-8 MDL No. :MFCD11846402
Formula : C7H4FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SZEAMAWNIMHBOE-UHFFFAOYSA-N
M.W : 153.11 Pubchem ID :11240597
Synonyms :

Calculated chemistry of [ 99822-23-8 ]

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) : 1.39
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 : 2.54

Safety of [ 99822-23-8 ]

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 [ 99822-23-8 ]

* 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 [ 99822-23-8 ]

[ 99822-23-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1744-11-2 ]
  • [ 99822-23-8 ]
Reference： [1] Patent: US5578627, 1996, A,

Tags: 99822-23-8 synthesis path| 99822-23-8 SDS| 99822-23-8 COA| 99822-23-8 purity| 99822-23-8 application| 99822-23-8 NMR| 99822-23-8 COA| 99822-23-8 structure

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Categories
Chemistry
Heterocyclic Building Blocks
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Chemistry
Organic Building Blocks
Fluorinated Building Blocks
Chemistry
Organic Building Blocks
Amides
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