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

[ CAS No. 65685-49-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 65685-49-6
Chemical Structure| 65685-49-6
Chemical Structure| 65685-49-6
Structure of 65685-49-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 65685-49-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 65685-49-6 ]

SDS Specification
Alternatived Products of [ 65685-49-6 ]

Product Details of [ 65685-49-6 ]

CAS No. :65685-49-6 MDL No. :MFCD00052495
Formula : C8H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OBDYDBSQRSCQMV-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :11228880
Synonyms :

Calculated chemistry of [ 65685-49-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.8
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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.722 mg/ml ; 0.00484 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.26 mg/ml ; 0.00844 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.0965 mg/ml ; 0.000647 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 65685-49-6 ]

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 [ 65685-49-6 ]

* 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.

  • Upstream synthesis route of [ 65685-49-6 ]

[ 65685-49-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 61799-77-7 ]
  • [ 65685-49-6 ]
Reference： [1] Patent: US2011/112158, 2011, A1, . Location in patent: Page/Page column 11
  • 2
  • [ 61799-77-7 ]
  • [ 65685-49-6 ]
Reference： [1] Australian Journal of Chemistry, 1977, vol. 30, p. 1847 - 1850
  • 3
  • [ 22717-57-3 ]
  • [ 65685-49-6 ]
Reference： [1] Patent: US2011/112158, 2011, A1,

Tags: 65685-49-6 synthesis path| 65685-49-6 SDS| 65685-49-6 COA| 65685-49-6 purity| 65685-49-6 application| 65685-49-6 NMR| 65685-49-6 COA| 65685-49-6 structure

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