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CAS No. : | 92534-69-5 | MDL No. : | MFCD00222738 |
Formula : | C5H5N3O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ANGMMUPJSXUXGY-UHFFFAOYSA-N |
M.W : | 171.11 | Pubchem ID : | 592623 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.27 |
TPSA : | 100.94 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) : | -7.4 cm/s |
Log Po/w (iLOGP) : | 0.43 |
Log Po/w (XLOGP3) : | -0.08 |
Log Po/w (WLOGP) : | 0.03 |
Log Po/w (MLOGP) : | -1.37 |
Log Po/w (SILICOS-IT) : | -2.29 |
Consensus Log Po/w : | -0.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.03 |
Solubility : | 16.1 mg/ml ; 0.094 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.59 |
Solubility : | 4.42 mg/ml ; 0.0258 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.45 |
Solubility : | 486.0 mg/ml ; 2.84 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 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: | 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 |
---|---|---|
50% | at 60℃; for 1 h; | Oleum (1977mmol) is slowly added to fuming nitric acid (777 mmol) followed by the addition of 2-methyl-2H-pyrazole-3-carboxylic acid (277 mmol) in small portions maintaining the reaction temperature below 6O0C. Stirring at this temperature is then continued for a further 1 h. On completion, the reaction mixture is poured onto crushed ice and extracted with ethyl acetate (300 mL x 3). The combined organic phases are washed with water (250 mL x 2) and dried over anhydrous sodium sulfate. The solvent is removed under reduced pressure to afford 2-methyl-4-nitro-2H-pyrazole-3- carboxylic acid as a light yellow solid. Compound wt: 23.6g, 50percent.[00251] 1H NMR (400 MHz, OMSO-d6) δ: 8.29 (lH,s); 3.95 (3H, s). |
50% | at 60℃; for 1 h; | Oleum (1977mmol) is slowly added to fuming nitric acid (777 mmol) followed by the addition of 2-methyl-2H-pyrazole-3-carboxylic acid (277 mmol) in small portions maintaining the reaction temperature below 600C. Stirring at this temperature is then continued for a further 1 h. On completion, the reaction mixture is poured onto crushed ice and extracted with ethyl acetate (300 mL x 3). The combined organic phases are washed with water (250 mL x 2) and dried over anhydrous sodium sulfate. The solvent is removed under reduced pressure to afford 2-methyl-4-nitro-2H-pyrazole-3- carboxylic acid as a light yellow solid. Compound wt: 23.6g, 50percent. [0234] 1H NMR (400 MHz, OMSO-d6) δ: 8.29 (lH,s); 3.95 (3H, s). |
50% | at 60℃; for 1 h; | Oleum (1977 mmol) was slowly added to fuming nitric acid (777 mmol) followed by the addition of 2-methyl-2H-pyrazole-3-carboxylic acid (277 mmol) in small portions maintaining the reaction temperature below 60oC. Stirring at this temperature was continued for a further 1 h. On completion, the reaction mixture was poured onto crushed ice and extracted with ethyl acetate (300 mL*3). The combined organic phases were washed with water (250 mL*2) and dried over anhydrous sodium sulfate. The solvent was removed under reduced pressure to afford 2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid as a light yellow solid. Compound wt: 23.6 g, 50percent. 1H NMR (400 MHz, DMSO-d6) δ: 8.29 (1H, s); 3.95 (3H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | for 16 h; Heating / reflux | [0227] To a solution of l-methyl-4-nitro-lH-pyrazole-5-carboxylic acid (2 g, for the synthesis of l-methyl-4-nitro-lH-pyrazole-5-carboxylic acid, see Perevalov, V. P., et. al.; Chem. Het. Compounds 19; 12; 1983; 1326-1330) in methanol (20 mL), was added HCl (g). The resulting solution was allowed to react, with stirring, for 16 h at reflux. The mixture was concentrated to give methyl l-methyl-4-nitro-lH-pyrazole-5- carboxylate as a yellow oil (1.8 g, 83percent). LCMS: 185 (M+H) +. Step 2: Methyl 4-amino-l-methyl-lH-pyrazole-5-carboxylate |
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