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CAS No. : | 3426-71-9 | MDL No. : | MFCD00010642 |
Formula : | C8H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PQBSPTAPCMSZAA-UHFFFAOYSA-N |
M.W : | 167.16 | Pubchem ID : | 18907 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.42 |
TPSA : | 58.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.47 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | 1.19 |
Log Po/w (WLOGP) : | 1.15 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.3 |
Consensus Log Po/w : | 1.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.73 |
Solubility : | 3.1 mg/ml ; 0.0185 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.02 |
Solubility : | 1.61 mg/ml ; 0.00964 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.96 |
Solubility : | 1.83 mg/ml ; 0.011 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
64% | With hydroxylamine hydrochloride; sodium carbonate In dichloromethane; water at 20℃; for 1 h; | 92.9 g (0.876 mol) of Na2CO3 and 300 mL of purified water were added to a 1L three-necked flask, and Na2CO3 was completely dissolved by mechanical stirring. 46.83 g (0.674 mol) of hydroxylamine hydrochloride was added, and 220 mL was added dropwise with stirring at room temperature.100g (0.587mol) benzyl chloroformate solution in dichloromethane, about 4h drop;After stirring at room temperature for 1 h, 300 mL of purified water was added and the layers were separated. The aqueous layer was extracted with dichloromethane (150 mL×3); the dichloromethane phases were combined, washed with 300 mL of saturated saline, and dried over 20.0 g of anhydrous sodium sulfate; The filtrate was distilled under reduced pressure at 45°C to remove the solvent to obtain crude compound I.The crude product was dissolved in 100 mL of dichloromethane to completely dissolve the solution. After cooling and cooling in an ice-water bath, 300 mL of petroleum ether was added dropwise. The solution was crystallized at 0° C. for 1 h and suction-filtered with pre-chilled (200 mL, petroleum ether: dichloromethane=3: 1, the volume ratio) was washed with a mixed solvent and dried under reduced pressure at 35° C. for 5 h to obtain 63.0 g of a white powdery solid with an overall yield of 64percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With hydroxylamine hydrochloride; sodium hydrogencarbonate In dichloromethane; water at 0 - 4℃; for 2 h; | Method B. Hydroxylamine hydrochloride (8.31 g, 120 mmol) is dissolved in water (200 mL) followed by the introduction of sodium bicarbonate (17.7 g, 211 mmol). Then CH2CI2 (200 mL) is added to the solution and resulting the mixture is cooled in an ice bath to 0-4 °C. Benzyl chloroformate (16.7 mL, 117 mmol) is added with vigorous stirring while maintaining the temperature below 4 °C. After addition is complete the reaction mixture is left to stir for 2 h. The biphasic reaction mixture is transferred into a separating funnel and CH2CI2 is added until the organic phase clarified. The aqueous phase is extracted with CH2CI2 (3x100 ml_) and then washed with brine, dried over MgS04 and concentrated to give a colourless solid. Flash column chromatography (silica gel, CH2CI2 then ethyl acetate/petroleum spirits 3:7 then 1:0) affords 13.7 g (70percent) of 51 as a colourless solid along with 4.60 g (13percent) of 52 as a colourless oil. Spectroscopic data are identical to those reported above. |
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