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CAS No. : | 85148-95-4 | MDL No. : | MFCD01108768 |
Formula : | C7H4N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZRXBMWPJUPMZCZ-UHFFFAOYSA-N |
M.W : | 132.12 | Pubchem ID : | 2748338 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 34.34 |
TPSA : | 53.75 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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 0.68 |
Log Po/w (XLOGP3) : | 0.7 |
Log Po/w (WLOGP) : | 0.77 |
Log Po/w (MLOGP) : | -0.84 |
Log Po/w (SILICOS-IT) : | 1.46 |
Consensus Log Po/w : | 0.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.48 |
Solubility : | 4.39 mg/ml ; 0.0333 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.41 |
Solubility : | 5.18 mg/ml ; 0.0392 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.02 |
Solubility : | 1.25 mg/ml ; 0.00946 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
75% | With selenium(IV) oxide In 1,4-dioxane at 110℃; for 24 h; Inert atmosphere | P4: For alternative syntheses, see [36–38]. The reaction was performed under nitrogen. SeO2 (386 mg, 3.48 mmol) and P3 (933 mg, 6.96 mmol) were stirred in dioxane (30 mL; neither dried nor degassed) at 110°C (bath temperature) for 24 h to give a dark yellow solution and black precipitate of selenium. The mixture was filtered through Celite to remove selenium. Celite was washed with CH2Cl2. Purification by chromatography (10 g of silica; CH2Cl2)gave pale yellow eluate of the product. White solid: 692 mg(5.24 mmol; 75percent; C7H4N2O; MW 132.12). |
65% | With manganese(IV) oxide In 1,2-dichloro-ethane at 50℃; for 6 h; | General procedure: Hydroxy-methylpyridine 3b, 7, or 13, 1.9 mmol, was dissolved in 25 mL of 1,2-dichloroethane, 1.65 g (19 mmol) of activated manganese dioxide was added, and the mix-ture was stirred for 6 h at 50°C. The precipitate was filtered off, the filtrate was evaporated under reduced pressure, and the residue was used in the next step without additional purification. |
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