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CAS No. : | 40834-42-2 | MDL No. : | MFCD07782086 |
Formula : | C5H6O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XRNPHZPFAWLRNJ-UHFFFAOYSA-N |
M.W : | 114.10 | Pubchem ID : | 115301 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 26.01 |
TPSA : | 46.53 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) : | -7.29 cm/s |
Log Po/w (iLOGP) : | 1.03 |
Log Po/w (XLOGP3) : | -0.42 |
Log Po/w (WLOGP) : | -0.19 |
Log Po/w (MLOGP) : | -0.08 |
Log Po/w (SILICOS-IT) : | 0.39 |
Consensus Log Po/w : | 0.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.28 |
Solubility : | 59.5 mg/ml ; 0.521 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.09 |
Solubility : | 92.2 mg/ml ; 0.808 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.11 |
Solubility : | 146.0 mg/ml ; 1.28 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.68 |
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 |
---|---|---|
80% | With hydrazine In tetrahydrofuran at 20 - 60℃; | Example 375-Methyl-2H-pyridazin-3-one 5-Hydroxy-4-methyl-5H-furan-2-one (10.0 g, 87.6 mmol) and hydrazine hydrate (4.38 g, 87.6 mmol) were stirred vigorously at room temperature for 1.5 hours in tetrahydrofuran. A solid began to precipitate and the reaction was heated at 60° C. overnight. The crude reaction mixture was concentrated onto silica gel and purified by column chromatography (0 to 10percent methanol in 1:1 EtOAc/dichloromethane) to give 7.7 g (80percent) of the title compound.1H NMR (300 MHz, CDCl3): δ (ppm) 11.38 (broad s, 1H), 7.66 (s, 1H), 6.74 (s, 1H), 2.25 (s, 3H). |
80% | With hydrazine In tetrahydrofuran at 20 - 60℃; | 5-Methyl-2H-pyridazin-3-one γγ°5-Hydroxy-4-methyl-5H-furan-2-one (10.0 g, 87.6 mmol) and hydrazine hydrate (4.38 g, 87.6 mmol) were stirred vigorously at r.t. for 1.5 hours in tetrahydrofuran. A solid began to precipitate and the reaction was heated at 60 °C overnight. The crude reaction mixture was concentrated onto silica gel and purified by column chromatography (0 to 10 percent methanol in 1 :1 EtOAc / dichloromethane) to give 7.7 g (80 percent) of the title compound. 1H NMR (300 MHz, CDCl3) δ 11.38 (br, IH), 7.66 (s, IH), 6.74 (s, IH), 2.25 (s, 3H). |
80% | With hydrazine In tetrahydrofuran at 20 - 60℃; | 5-Methyl-2H-pyridazin-3-one γγ°5-Hydroxy-4-methyl-5H-furan-2-one (10.0 g, 87.6 mmol) and hydrazine hydrate (4.38 g, 87.6 mmol) were stirred vigorously at r.t. for 1.5 hours in tetrahydrofuran. A solid began to precipitate and the reaction was heated at 60 °C overnight. The crude reaction mixture was concentrated onto silica gel and purified by column chromatography (0 to 10 percent methanol in 1 :1 EtOAc / dichloromethane) to give 7.7 g (80 percent) of the title compound. 1H NMR (300 MHz, CDCl3) δ 11.38 (br, IH), 7.66 (s, IH), 6.74 (s, IH), 2.25 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With lithium tri-t-butoxyaluminum hydride In tetrahydrofuran at -30 - -15℃; for 3 h; Inert atmosphere | A solution of 5.34 g LiAlH(t-BuO)3 (21.00 mmol) in 40 cm3 anhydrous THF was added dropwise over a 30-min period to a solution of 1.68 g citraconic anhydride (6, 15.00 mmol) in 50 cm3 anhydrous THF under a nitrogen atmosphere at - 30 C. The temperature was maintained at - 15 C for 3 h and then the reaction mixture was warmed to ambient temperature. The reaction was quenched with 50 cm3 1 M HCl, the solution was saturated with NaCl, the crude product was extracted with EtOAc (3 9 50 cm3), and the combined organic fraction was dried over MgSO4. The solvent was removed in vacuo. Purification by column chromatography (SiO2, 20percent AcOEt in petroleum ether) afforded 7a (1.023 g,60percent) and 7b (116 mg, 7percent) as yellow oils. TLC: Rf = 0.16 (for 7a), 0.15 (for 7b) (20percent AcOEt in petroleum ether). 7a: 1H NMR (400 MHz, acetone-d6): d = 6.67 (bs, 1H),6.02 (bs, 1H), 5.87 (p, J = 1.5 Hz, 1H), 2.08 (d,J = 1.5 Hz, 3H) ppm; 13C NMR (100 MHz, acetone-d6):d = 171.30 ([C\), 166.65 ([C\), 118.68 (CH), 100.25(CH), 13.15 (CH3) ppm; MS (EI): m/z (percent) = 114.0 ([M?],2), 113.0 (7), 86.0 (61), 85.0 (13), 69.0 (100), 68.0 (82),41.1 (50), 40.1 (65), 39.1 (93). |
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