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CAS No. : | 28491-52-3 | MDL No. : | MFCD00204482 |
Formula : | C3H5N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 99.09 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 25.82 |
TPSA : | 74.67 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) : | -7.43 cm/s |
Log Po/w (iLOGP) : | 0.08 |
Log Po/w (XLOGP3) : | -0.74 |
Log Po/w (WLOGP) : | -0.71 |
Log Po/w (MLOGP) : | -0.85 |
Log Po/w (SILICOS-IT) : | 0.69 |
Consensus Log Po/w : | -0.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.52 |
Solubility : | 30.2 mg/ml ; 0.304 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.35 |
Solubility : | 44.1 mg/ml ; 0.445 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.7 |
Solubility : | 19.6 mg/ml ; 0.198 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
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 |
---|---|---|
90% | With diphenyl phosphoryl azide; triethylamine In toluene at 80℃; for 5 h; | Toluene (500mL), triethylamine (138.6mL, 1.0mol, 2.0eq) and the step (1) to give 5-hydroxy-4-carboxylate (64g, 0.5mol, 1.0eq) added to the reaction flask, the temperature of the system was raised to 80 .5 times added diphenylphosphoryl azide (DPPA, 162.5mL, 0.75mol, 1.5eq .),Stirred at this temperature for 5 hours, cooled to room temperature.The reaction solution was concentrated, a saturated aqueous ammonium chloride solution was added 500 mL, the precipitated white precipitate was collected and dried to give 5-amino-1,2-dihydro-pyrazol-3-one 44.7 g (90percent yield) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5% | at 210℃; for 5 h; | Step A. A mixture of commercially available 5-aminopyrazolone (5 g) and POCl3 (5O mL) was heated to 2100C for 5 h, concentrated and quenched with MeOH (10 mL) at 00C. Purification by chromatography (silica, hexanes/EtOAc) afforded the desired product (293 mg, 5percent). [MH]+ = 118. |
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