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CAS No. : | 5754-17-6 | MDL No. : | MFCD00067744 |
Formula : | C6H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QLFHLLQTPRTMLL-UHFFFAOYSA-N |
M.W : | 140.14 | Pubchem ID : | 242280 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 36.01 |
TPSA : | 66.24 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) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 1.27 |
Log Po/w (XLOGP3) : | 0.53 |
Log Po/w (WLOGP) : | 0.5 |
Log Po/w (MLOGP) : | 0.29 |
Log Po/w (SILICOS-IT) : | 0.81 |
Consensus Log Po/w : | 0.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.49 |
Solubility : | 4.57 mg/ml ; 0.0326 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.49 |
Solubility : | 4.51 mg/ml ; 0.0322 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.25 |
Solubility : | 7.88 mg/ml ; 0.0562 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
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 |
---|---|---|
99% | With hydrazine hydro-chloride In waterReflux | Hydrazine hydrochloride (58 g, 552 mmol) is dissolved in hot water (300 mL) and dimethyl maleic anhydride (58 g, 460 mmol) is added in portions and the suspension stirred at reflux for 16 h. The suspension is cooled down to room temperature and the precipitate is filtered, washed with water and dried at 40° C. under vacuum to yield 4,5-dimethyl-1,2-dihydro-pyridazine-3,6-dione (36) (64 g, 99percent).1H-NMR (400 MHz, DMSO-d6) δ=11 (br s, 2H), 2.01 (s, 6H).MS (m/z, MH+) meas. 141.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53% | at 160℃; for 0.333333 h; Microwave irradiation | Description 9; 3,6-Dichloro-4,5-dimethyl-pyridazine (D9); A mixture of 6-hydroxy-4,5-dimethyl-2H-pyridazin-3-one (2.56 g, 18 mmol) (prepared by a procedure similar to that described in WO 99/36407), phosphorus oxychloride (8 ml) and diisopropylethylamine (4 ml) was stirred at 160 0C for 20 min., under microwave irradiation (Biotage MW-oven). The solvent was then partially evaporated in vacuo and remaining material poured into a mixture of cold water, saturated sodium hydrogen carbonate and dichloromethane. The mixture was then basified with portions of sodium hydrogen carbonate until there was no more CO2 evolution. The organic layer was separated, dried (Na2SO4), filtered and the solvent evaporated in vacuo. The residue was purified by column chromatography (dichloromethane / heptane 1/1 to 10/0) to yield D9 (1.7 g, 53 percent) as a solid. C6H6Cl2N2 requires 176; Found 177 (MH+) |
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