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CAS No. : | 67337-73-9 | MDL No. : | MFCD00238853 |
Formula : | C7H12N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WLRZLHCGXUHRIG-UHFFFAOYSA-N |
M.W : | 156.18 | Pubchem ID : | 100892 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.71 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.87 |
TPSA : | 58.2 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 1.28 |
Log Po/w (XLOGP3) : | 0.35 |
Log Po/w (WLOGP) : | -0.52 |
Log Po/w (MLOGP) : | 0.21 |
Log Po/w (SILICOS-IT) : | 0.53 |
Consensus Log Po/w : | 0.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.9 |
Solubility : | 19.8 mg/ml ; 0.127 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.14 |
Solubility : | 11.4 mg/ml ; 0.073 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.57 |
Solubility : | 4.17 mg/ml ; 0.0267 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.94 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-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 |
---|---|---|
95% | With iron(III) oxide In neat (no solvent) at 70℃; for 0.283333 h; | General procedure: In a 50-mL round-bottomed flask were poured aldehyde or ketone (1 mmol), potassium cyanide (1.3 mmol),ammonium carbonate (6 mmol), and magnetic Fe3O4nanoparticles (1 molpercent) sequentially. The suspension was stirred at 70 8C in solvent-free conditions. The progress ofthe reaction was monitored by TLC (petroleum ether:ethylacetate, 1:1.2 v/v). Upon completion, the mixture was cooled to room temperature and neutralized with diluted hydrochloric acid. Then, the magnetic catalyst was removed by an external magnet and reused. The obtained product was purified by crystallization from water–ethanol. The structure of the products was characterized by comparison of their physical and spectra data with those previously reported. |
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