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CAS No. : | 61977-29-5 | MDL No. : | MFCD00125033 |
Formula : | C7H4ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SJAPSPJRTQCDNO-UHFFFAOYSA-N |
M.W : | 169.57 | Pubchem ID : | 2781852 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.84 |
TPSA : | 46.0 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) : | -6.08 cm/s |
Log Po/w (iLOGP) : | 1.55 |
Log Po/w (XLOGP3) : | 1.77 |
Log Po/w (WLOGP) : | 1.77 |
Log Po/w (MLOGP) : | 1.84 |
Log Po/w (SILICOS-IT) : | 2.68 |
Consensus Log Po/w : | 1.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.61 |
Solubility : | 0.414 mg/ml ; 0.00244 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.35 |
Solubility : | 0.751 mg/ml ; 0.00443 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.43 |
Solubility : | 0.0629 mg/ml ; 0.000371 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
79% | at 150℃; for 0.5 h; Microwave irradiation | 4) Preparation of 3,6-dichlorobenzisoxazole 3-hydroxy-6-chloro-benzisoxazole (6g, 35 mmol), 20 ml of phosphorus oxychloride, and 1 ml of Et3N are placed in a microwave reactor. A reaction is carried out at 150°C for 0.5 hour and is evaporated to remove phosphorus oxychloride. The residue is diluted with 20 ml of dichloromethane, and thereto is added 20g of an ice-water mixture. The mixture is stirred and the organic phase is separated. The aqueous phase is extracted successively with dichloromethane (20ml*2) and the dichloromethane layer is combined, washed with 20 ml of saturated saline, dried over anhydrous MgSO4, evaporated to dryness, and subjected to a separation on a column of alumina (200-300 mesh), eluting with dichloromethane:methanol=200:1, to obtain 5.2g of 3,6-dichlorobenzisoxazole, with a yield of 79percent. |
79% | With triethylamine; trichlorophosphate In dichloromethane at 150℃; for 0.5 h; Microwave irradiation | 3-hydroxy-6-chlorobenzisoxazole (6 g, 35 mmol), 20 ml of phosphoryl chloride, 1 ml of Et3N were placed in a microwave reactor and reacted at 150 ° C. for 0.5 h, phosphoryl chloride was distilled off, Was diluted with 20 ml of dichloromethane, 20 g of an ice water mixture was added, the organic phase was separated, the aqueous phase was subsequently extracted with 20 ml * 2 of dichloromethane, the dichloromethane layer was combined, washed with 20 ml of saturated brine , Dried over anhydrous MgSO 4, evaporated to dryness, separated by alumina (200-300 mesh) column chromatography and eluted with dichloromethane: methanol = 200: 1 to give 5.2 g of 3,6-dichlorobenzisoxazole. Yield is 79percent. |
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