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CAS No. : | 28682-70-4 | MDL No. : | MFCD11110431 |
Formula : | C4H6N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CYCNSKOONFXROI-UHFFFAOYSA-N |
M.W : | 110.12 | Pubchem ID : | 14219879 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 30.84 |
TPSA : | 77.82 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) : | -8.05 cm/s |
Log Po/w (iLOGP) : | 0.21 |
Log Po/w (XLOGP3) : | -1.52 |
Log Po/w (WLOGP) : | -0.34 |
Log Po/w (MLOGP) : | -1.31 |
Log Po/w (SILICOS-IT) : | -0.37 |
Consensus Log Po/w : | -0.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.12 |
Solubility : | 83.5 mg/ml ; 0.758 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.39 |
Solubility : | 271.0 mg/ml ; 2.47 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.87 |
Solubility : | 14.8 mg/ml ; 0.134 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |
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 |
---|---|---|
9 g | Stage #1: With 5%-palladium/activated carbon; hydrogen In methanol at 25℃; Stage #2: With potassium carbonate In methanol; dichloromethane at 20℃; |
The Pd/C (5percent), 5 g) was added to the mixture of intermediate 1 1 (17 g, 81.7 mmol, 1 eq.) in MeOH (1000 ml). The solution was stirred overnight at 25°C under the atmosphere of (50 psi). The catalyst was filtered through a diatomite pad. The solvent was removed under vacuum. (15 g, crude yield 100percent) of intermediate 12 was isolated. Step 3 : synthesis of pyridazine-4,5-diamine 13 The potassium carbonate (22.6 g, 164 mmol, 2 eq.) was added to the mixture of intermediate 12 (15 g, 82 mmol, 1 eq.) in MeOH (150 ml) and CH2C12 (150 ml). The solution was stirred overnight at room temperature. The solution was filtered and the filtrate was concentrated under vacuum intermediate 13 was isolated (9 g, yield 95percent>). |
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