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CAS No. : | 1226550-00-0 | MDL No. : | MFCD19226811 |
Formula : | C7H12N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WIGUNJUDINBXPD-UHFFFAOYSA-N |
M.W : | 140.18 | Pubchem ID : | 23111903 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 44.91 |
TPSA : | 41.13 Ų |
GI absorption : | Low |
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) : | -7.82 cm/s |
Log Po/w (iLOGP) : | 1.2 |
Log Po/w (XLOGP3) : | -0.93 |
Log Po/w (WLOGP) : | -1.28 |
Log Po/w (MLOGP) : | -0.05 |
Log Po/w (SILICOS-IT) : | 1.09 |
Consensus Log Po/w : | 0.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.12 |
Solubility : | 106.0 mg/ml ; 0.753 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.55 |
Solubility : | 498.0 mg/ml ; 3.55 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.77 |
Solubility : | 2.36 mg/ml ; 0.0169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.26 |
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 |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; | To a solution of the compound as obtained in (5) in DMF (10 ml), <strong>[29969-57-1]2-chloro-6-nitroquinoline</strong> (250 mg) and potassium carbonate (248 mg) were added, and stirred an overnight at 90C. Distilling the solvent off under reduced pressure, the resulting residue was subjected to silica gel column chromatography (chloroform: methanol = 10:1) to provide 2-(6-nitro-2-quinolinyl)-8-oxo-2,7-diazaspiro[4,4]-nonane (44 mg). 1H-NMR(300MHz,CDCl3,deltappm):2.17(1H,d,J=8.3Hz), 2.21(1H,d,J=8.3Hz), 2.43(1H,d,J=15Hz), 2.51(1H,d,J=15Hz), 3.41(1H,d,J=11Hz), 3.47(1H,d,J=11Hz), 3.73(4H,m), 6.82(1H,d,J=8.2Hz), 7.68(1H,d,J=9.0 Hz), 7.97(1H,d,J=9.0 Hz), 8.31(1H,dd,J=8.2,2.2Hz), 8.55(1H,d,J=2.2Hz). ESI-MS Found:m/z 313[M+H]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With iron; ammonium chloride; In methanol; water; for 0.833333h;Heating / reflux; | To a 50% aqueous methanol solution (80 ml) of the compound obtained in (4) above (500 mg), iron powder (425 mg) and ammonium chloride (815 mg) were added, and heated under reflux for 50 minutes The reaction liquid was cooled to room temperature and filtered with Celite. The filtrate was concentrated under reduced pressure, to which acetone (20 ml) was added, and the supernatant was removed by decantation DMF (20 ml) was added to the residue and filtered through Celite. Concentrating the filtrate under reduced pressure, 3-oxo-2,7-diazaspiro[4,4]nonane was obtained, which was used in the next step without purification. |
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