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CAS No. : | 38956-79-5 | MDL No. : | MFCD00067771 |
Formula : | C5H8N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FIEDFVRFAQARPW-UHFFFAOYSA-N |
M.W : | 124.14 | Pubchem ID : | 12379804 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 34.2 |
TPSA : | 63.83 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) : | -7.19 cm/s |
Log Po/w (iLOGP) : | 0.86 |
Log Po/w (XLOGP3) : | -0.18 |
Log Po/w (WLOGP) : | -0.12 |
Log Po/w (MLOGP) : | 0.05 |
Log Po/w (SILICOS-IT) : | -0.11 |
Consensus Log Po/w : | 0.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.92 |
Solubility : | 14.8 mg/ml ; 0.119 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.7 |
Solubility : | 24.5 mg/ml ; 0.197 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.69 |
Solubility : | 2.55 mg/ml ; 0.0205 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.96 |
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 |
---|---|---|
81% | With hydrazine In ethanol for 2.5 h; Heating / reflux | [Reference Example 35] 3-Hydrazino-6-methylpyridazine [Show Image] Hydrazine monohydrate (45 mL) was added to a suspension of 3-chloro-6-methylpyridazine (3.00 g) in ethanol (45 mL), and the resultant mixture was heated to reflux for 2.5 hours. After air cooling, a residue obtained by evaporating the solvent of the reaction solution under reduced pressure was purified by silica gel chromatography (chloroform-methanol-water (a lower layer solvent of 7: 3: 1 (v/v)), to obtain the title compound (2.35 g, 81percent) as a solid. 1H-NMR(400MHz, DMSO-d6)δ: 2.39(3H, s), 4.20(2H, br), 6.94(1H, d, J=9.3Hz), 7.18(1H, d, J=9.3Hz), 7.64(1H, br). ESI-MSm/z: 125(M+H)+. |
80% | With hydrazine In ethanol for 3 h; Heating / reflux | Example 11: 6-Methyl-[l,2,4]triazolo[4,3-b]pyridazine-3-thioI; Step 1: (6-Methyl-pyridazin-3-yl)-hydrazine; [0372J To a suspension of 3-chloro-6-methyl-pyridazine (3 g, 23.3 mmol) in ethanol (45 mL) was added hydrazine hydrate (45 mL) and the resultant mixture was heated to reflux for 3 hrs. Most of the solvent was removed under reduced pressure and the white solid was collected by filtration and washed with ethanol. Upon drying 2.3 g of (6-methyl-pyridazin- 3 -yl) -hydrazine was obtained as a white crystalline solid (80percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With hydrazine In ethanol for 2.5 h; Heating / reflux | 1) 3-Hydrazino-6-methylpyridazine Hydrazine monohydrate (45 mL) was added to a suspension of 3-chloro-6-methylpyridine (3.00 g) in ethanol (45 mL), and the resultant mixture was heated to reflux for 2.5 hours. After air cooling, a residue obtained by evaporating the reaction solvent was purified by silica gel chromatography (a lower layer mixed solvent of chloroform-methanol-water (7:3:1)), to obtain 3-hydrazino-6-methylpyridazine (2.35 g, 81percent) as a solid. 1H-NMR(400MHz, DMSO-d6)δ: 2.39(3H, s), 4.20(2H, br), 6.94(1H, d, J=9.3Hz), 7.18(1H, d, J=9.3Hz), 7.64(1H, br). ESI-MSm/z: 125(M+H)+. |