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CAS No. : | 82231-51-4 | MDL No. : | MFCD16495896 |
Formula : | C5H6N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FNHVVMJBCILJGA-UHFFFAOYSA-N |
M.W : | 126.11 | Pubchem ID : | 5324580 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 30.51 |
TPSA : | 65.98 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) : | -6.76 cm/s |
Log Po/w (iLOGP) : | 0.21 |
Log Po/w (XLOGP3) : | 0.44 |
Log Po/w (WLOGP) : | 0.42 |
Log Po/w (MLOGP) : | -0.4 |
Log Po/w (SILICOS-IT) : | 0.78 |
Consensus Log Po/w : | 0.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.24 |
Solubility : | 7.19 mg/ml ; 0.057 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.39 |
Solubility : | 5.1 mg/ml ; 0.0404 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.95 |
Solubility : | 14.0 mg/ml ; 0.111 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.42 |
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 |
---|---|---|
99% | for 18 h; Heating / reflux | 4-Methyl-5-trimethylsilylpyrazole-3-carboxylic acid ethyl ester (3.3 g, 14.6 mmol), prepared in accordance with Example 62(a), was dissolved in EtOH (100 mL) and NaOH (aq., 1 M, 73 mL, 73 mmol) was added. The mixture was heated at reflux for 18 h, cooled to rt, acidified with hydrochloric acid (1 M, 100 mL) and concentrated to near dryness. The residue was extracted with EtOAc (3x100 mL), the combined extracts dried with (Na2SO4) and concentrated to give the sub-title compound (1.90 g (99 percent)). EPO <DP n="71"/>H NMR (DMSO-J6, 400 MHz) δ 13 (br. s, 2H), 7.50 (s, IH)5 2.19 (s, 3H).; A mixture of 4-methyl-5-trimethylsilylpyrazole-3-carboxylic acid ethyl ester(Example 62(a)) (3.30 g, 14.6 mmol), NaOH (aq., IM, 73 mL, 73 mmol) andEtOH (100 mL) was heated at reflux for 18 h. The mixture was acidified with HCl (aq, 1 M, 80 mL) and concentrated. The residue was extracted with EtOAc (3x100 mL) and the combined extracts were dried (NaSO4) and concentrated to give the sub-title product in quantitative yield (1.90 g).1H NMR (DMSO-^6, 400 MHz) δ 13.00 (broad s, 2H), 7.50 (s, IH), 2.19 (s, 3H). |
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