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CAS No. : | 66033-92-9 | MDL No. : | MFCD00460585 |
Formula : | C8H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IZKYNZFXZSIBLH-UHFFFAOYSA-N |
M.W : | 149.15 | Pubchem ID : | 135497890 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.0 |
TPSA : | 46.26 Ų |
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) : | -5.97 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 1.75 |
Log Po/w (WLOGP) : | 1.84 |
Log Po/w (MLOGP) : | 0.84 |
Log Po/w (SILICOS-IT) : | 1.87 |
Consensus Log Po/w : | 1.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.502 mg/ml ; 0.00337 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.34 |
Solubility : | 0.684 mg/ml ; 0.00459 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.71 |
Solubility : | 0.293 mg/ml ; 0.00196 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.19 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With trifluoromethylsulfonic anhydride In dichloromethane at 20℃; for 4 h; Inert atmosphere | General procedure: The desired 2-hydroxyaryl aldoxime or ketoxime (2.0 mmol) in 5 mL dry DCM was taken in an oven-dried round-bottom flask. To the reaction mixture was adde ddropwise triflic anhydride (2.0 mmol) in DCM under nitrogen for 15 min. The reaction mixture was stirred at rt and the progress of the reaction was monitored by TLC and GC-MS (Table 1). After completion of reaction, the contents were poured on tocrushed ice (100 mL), neutralized with 10percent NaHCO3 solution (20 mL), and extracted with DCM (315 mL). The pure products were obtained by column chromatography with hexane–ethyl acetate mixture (80:20). All the 1,2-benzisoxazole derivatives were characterized by GC-MS, 1H and 13C NMR, and elemental analysis, and the results are compared with authentic samples. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | With potassium hydroxide In methanol; water | PREPARATION 8 3-methyl-1,2-benzisoxazol-6-ol 1.98 g of 1-(2,4-dihydroxyphenyl)ethanone oxime (12 mM) and 1 g of potassium hydroxide (18 mM) are refluxed for 4 days in a methanol/water mixture (100 ml/100 ml). The reaction medium is subsequently concentrated under reduced pressure, acidified to pH=1 with 1N HCl, and then extracted with ethyl acetate. The organic phase obtained is dried over magnesium sulfate and concentrated under reduced pressure. The evaporation residue is purified by silica gel chromatography (methylcyclohexane/ethyl acetate gradient of 70/30 to 30/70; v/v). The expected product is obtained in the form of a white solid (0.39 g) with a yield of 22percent. Mp=122-136° C. |
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