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CAS No. : | 115932-00-8 | MDL No. : | MFCD00847745 |
Formula : | C9H9N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JEMAMNBFHPIPCR-UHFFFAOYSA-N |
M.W : | 191.19 | Pubchem ID : | 7021267 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.07 |
TPSA : | 56.49 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.08 cm/s |
Log Po/w (iLOGP) : | 1.98 |
Log Po/w (XLOGP3) : | 0.55 |
Log Po/w (WLOGP) : | 0.91 |
Log Po/w (MLOGP) : | 0.88 |
Log Po/w (SILICOS-IT) : | 0.57 |
Consensus Log Po/w : | 0.98 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.65 |
Solubility : | 4.28 mg/ml ; 0.0224 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.31 |
Solubility : | 9.4 mg/ml ; 0.0492 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.2 |
Solubility : | 1.21 mg/ml ; 0.00635 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.87 |
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 |
---|---|---|
97% | With potassium hydroxide In ethanol; water at 50℃; for 2 h; | To a solution of ethyl pyrazolo[l,5-a]pyrimidine-3-carboxylate (3.15 g, 16.4 mmol) in ethanol (50 mL) and water (40 mL) was added potassium hydroxide aqueous solution (2 M, 40 mL). The reaction mixture was stirred at 50 °C for 2 h and cooled down to room temperature and then concentrated in vacuo. The resulting mixture was adjusted to pH = 2 with 1M hydrochloric acid aqueous solution, and white solid was appeared, then filtered to afford the product as a white solid (2.6 g, 97percent).LC-MS (ESI, neg. ion) m/z: 162.1 [M-H] . H NMR (600 MHz, DMSO-Λ): δ (ppm) 9.26 (dd, J= 7.0, 1.7 Hz, 1H), 8.80 (dd, J = 4.1, 1.7 Hz, 1H), 8.58 (s, 1H), 7.26 (dd, J= 7.0, 4.1 Hz, 1H). |
97% | With potassium hydroxide In ethanol; water at 50℃; for 2 h; | To a solution of pyrazolo [1,5-a] pyrimidine-3-carboxylic acid ethyl ester (3.15 g, 16.4 mmol)In ethanol (50 mL) and water (40 mL)Aqueous potassium hydroxide (2M, 40 mL) was added,The resulting reaction was stirred at 50 ° C for 2 hours,Cool to room temperature and concentrate under reduced pressure. A 1 M aqueous solution of dilute hydrochloric acid was added to the resulting reaction mixture to adjust to pH = 2. A white solid appeared and was filtered. The filter cake was collected to give the title compound as a white solid (2.6 g, 97percent). |
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