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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 694-48-4 | MDL No. : | MFCD00036665 |
Formula : | C5H8N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NODLZCJDRXTSJO-UHFFFAOYSA-N |
M.W : | 96.13 | Pubchem ID : | 79096 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 28.46 |
TPSA : | 17.82 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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 1.39 |
Log Po/w (XLOGP3) : | 0.63 |
Log Po/w (WLOGP) : | 0.73 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 0.83 |
Consensus Log Po/w : | 0.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.36 |
Solubility : | 4.18 mg/ml ; 0.0435 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.58 |
Solubility : | 25.3 mg/ml ; 0.264 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.1 |
Solubility : | 7.67 mg/ml ; 0.0798 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 | UN#: | 1993 |
Hazard Statements: | H315-H319-H225 | Packing Group: | Ⅱ |
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 |
---|---|---|
46% | at 20 - 70℃; for 1 h; | To a solution of 1,3- dimethyl-1H-pyrazole (3.92 g, 40.80 mmol) in acetic acid (10 mL) was added bromine (2.0 mL, 40.80 mmol) dropwise at rt. The reaction mixture was heated at 70 °C for 1 h, cooled and concentrated in vacuo to afford a residue which was adjusted to pH = 7~8 with saturated sodium carbonate solution. The mixture was extracted with EtOAc (50 mL x 3) and the combined organic phase was dried (Na2SO4), filtered and concentrated in vacuo to afford a residue which was purified by column chromatography (EtOAc/Petroleum ether = 1/6 to 1/4) to afford the title compoundl (3.30 g, yield: 46 percent) as an oil. ESI-MS (M+H)+: 175.1.1H NMR (400 MHz, CDCl3) : 7.30 (s, 1H), 3.83 (s, 3H), 2.23 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | at 50 - 60℃; | In a three-necked reaction flask equipped with a stirrer, 50 ml of acetic anhydride and 12.7 g of nitric acid were added,1,3-dimethylpyrazole 9.7 g of acetic anhydride in 10 ml was slowly added dropwise to the mixed acid,Add 50-60 degrees after the end of the reaction until the reaction is complete,Cooled to room temperature to add 100 grams of ice water,Filtered and dried to give 12 g of 4-nitro-1,3-dimethylpyrazole,LC purity 80percent, yield: 84percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With dihydrogen peroxide; iodine In water at 20℃; for 20 h; | Iodine (66 g, 260 mmol) and hydrogen peroxide (30percent in water, 35.4 g, 312 mmol) were added to a solution of 1,3-dimethyl-1H-pyrazole (50 g, 520 mmol) in water (500 mL), and the reaction mixture was stirred at 20° C. for 20 hours. Saturated aqueous sodium sulfite solution (100 mL) was then added, and the resulting suspension was extracted with ethyl acetate (2*300 mL). The combined organic layers were washed with saturated aqueous sodium chloride solution (400 mL), dried over sodium sulfate, filtered, and concentrated in vacuo to provide the product as a yellow oil. Yield: 100 g, 450 mmol, 87percent. 1H NMR (400 MHz, CDCl3) δ 7.32 (s, 1H), 3.85 (s, 3H), 2.24 (s, 3H). |
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