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CAS No. : | 6645-69-8 | MDL No. : | MFCD00296933 |
Formula : | C5H5N3O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KUJDGSFHKVQDQL-UHFFFAOYSA-N |
M.W : | 171.11 | Pubchem ID : | 1283477 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.89 |
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) : | -7.51 cm/s |
Log Po/w (iLOGP) : | 0.33 |
Log Po/w (XLOGP3) : | -0.24 |
Log Po/w (WLOGP) : | -0.12 |
Log Po/w (MLOGP) : | -1.64 |
Log Po/w (SILICOS-IT) : | -2.42 |
Consensus Log Po/w : | -0.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.86 |
Solubility : | 23.6 mg/ml ; 0.138 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.42 |
Solubility : | 6.48 mg/ml ; 0.0379 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.43 |
Solubility : | 466.0 mg/ml ; 2.72 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.15 |
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 |
---|---|---|
88% | Stage #1: With potassium hydroxide In water; acetone at 20℃; for 0.5 h; Stage #2: at 20℃; |
A solution of potassium hydroxide (32.7 g, 0.58 mol) in water (100 mL) was added to a stirred mixture of 4-nitro-lH-pyrazole (30 g, 0.27 mol) in acetone (500 mL) at room temperature. After 30 min, a solution of 2-bromoacetic acid (38.7 g, 0.27 mol) in acetone (100 mL) was added and the reaction was stirred overnight. The solvent was removed in vacuo, the residue was diluted with water then extracted three times with ethyl acetate and the combined organic layer was concentrated in vacuo. The residue was further extracted with dichloromethane and methanol and the combined organic layer was concentrated in vacuo to afford 2-(4-nitro-lH-pyrazol-l-yl)acetic acid (40 g, 88percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | at 0 - 20℃; for 18 h; | Six conical flasks were charged with pyrazol-1-yl-acetic acid ethyl ester (6 x 9.66 g, 6 x 62.6 mmol) and concentrated sulphuric acid (6 x 20 ml) was added. The solutions were cooled to 0 0C and concentrated nitric acid (6 x 10 ml) was added dropwise. The reaction mixtures were allowed to warm to room temperature and left standing for 18 hours. The combined organic mixtures were poured into ice (50 ml) and extracted with ethyl acetate (5x500 ml). The combined organic extracts were washed with brine (500 ml), dried (MgSO4), filtered and concentrated under reduced pressure to leave a yellow solid. Recrystallisation from ethyl acetate afforded the title compound as an off-white solid (20.97 g, 33 percent yield). EPO <DP n="53"/>1H NMR (300 MHz, DMSOd6) δ: 13.33 (1H1 br s), 8.87 (1H, s), 8.29 (1H, s), 5.08 (2H, s). LC/MS: m/z 341 [2M-H]". |
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