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CAS No. : | 916325-85-4 | MDL No. : | MFCD11040726 |
Formula : | C7H4BrN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JSXAWNXOASHZLY-UHFFFAOYSA-N |
M.W : | 242.03 | Pubchem ID : | 45480265 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 48.55 |
TPSA : | 78.87 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) : | -6.8 cm/s |
Log Po/w (iLOGP) : | 0.67 |
Log Po/w (XLOGP3) : | 1.37 |
Log Po/w (WLOGP) : | 1.42 |
Log Po/w (MLOGP) : | 0.99 |
Log Po/w (SILICOS-IT) : | 1.57 |
Consensus Log Po/w : | 1.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.65 |
Solubility : | 0.542 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.63 |
Solubility : | 0.569 mg/ml ; 0.00235 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.77 |
Solubility : | 0.41 mg/ml ; 0.00169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
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 |
---|---|---|
100% | Stage #1: With sodium hydroxide; water In methanol for 4 h; Heating / reflux Stage #2: With hydrogenchloride In methanol; water at 20℃; |
Compound Ib (3.4 g, 13.2 mmol) in MeOH (50 mL) was refluxed with 2MNaOH (10 mL) for 4 hrs. The mixture was cooled to room temperature and acidified with hydrochloric acid to give Compound Ic (3.22 g, 100percent). 1H NMR (300 MHz,CD3OD) δ 8.62 (s, IH), 8.58 (s, IH);' MS (ESI) m/z: 359 (M+H+). |
92% | Stage #1: at 90℃; for 3 h; Stage #2: With hydrogenchloride In water at 0℃; |
Step 7[00181] A suspension of methyl 5-bromo-lH-pyrazolo[3,4-.pound.]pyridine-3- carboxylate (VII) (70 mg, 0.27 mmol) in aqueous IN NaOH solution (20 mL) was heated at 90°C for 3 h until the solution became clear. The solution was then cooled to 0°C and acidified with a 10percent> HC1 solution. The solids formed were filtered, washed with cold water and dried at room temperature under vacuum to give 5-bromo-lH-pyrazolo[3,4- .pound.]pyridine-3-carboxylic acid (VIII) as a white solid (60 mg, 0.25 mmol, 92percent yield). 1H NMR (CDCls) δ ppm 8.58 (d, J=3.01 Hz, 1 H), 8.66 (d, J=3.01 Hz, 1 H); ESIMS found for C7H4BrN302 mlz 242.1 (M+H). |
92% | Stage #1: With sodium hydroxide In water at 90℃; for 3 h; Stage #2: With hydrogenchloride In water at 0℃; |
spension of methyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylate (XVII) (70 mg, 0.27 mmol) in aqueous 1N NaOH solution (20 mL) was heated at 90° C. for 3 h until the solution became clear. The solution was then cooled to 0° C. and acidified with a 10percent HCl solution. The solids formed were filtered, washed with cold water and dried at room temperature under vacuum to give 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid (XVIII) as a white solid (60 mg, 0.25 mmol, 92percent yield). 1H NMR (CDCl3) δ ppm 8.58 (d, J=3.01 Hz, 1H), 8.66 (d, J=3.01 Hz, 1H); ESIMS found for C7H4BrN3O2 m/z 242.1 (M+H). |
92% | at 90℃; for 3 h; | Step 7 A suspension of methyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylate (XV) (70 mg, 0.27 mmol) in aqueous 1N NaOH solution (20 mL) was heated at 90° C. for 3 h until the solution became clear. The solution was then cooled to 0° C. and acidified with a 10percent HCl solution. The solids formed were filtered, washed with cold water and dried at room temperature under vacuum to give 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid (XVI) as a white solid (60 mg, 0.25 mmol, 92percent yield). 1H NMR (CDCl3) δ ppm 8.58 (d, J=3.01 Hz, 1H), 8.66 (d, J=3.01 Hz, 1H); ESIMS found for C7H4BrN3O2 m/z 242.1 (M+H). |
92% | at 0 - 90℃; for 3 h; | A suspension of methyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylate (XV) (70 mg, 0.27 mmol) in aqueous IN NaOH solution (20 mL) was heated at 90°C for 3 h until the solution became clear. The solution was then cooled to 0°C and acidified with a 10percent HC1 solution. The solids formed were filtered, washed with cold water and dried at room temperature under vacuum to give 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid (XVI) as a white solid (60 mg, 0.25 mmol, 92percent yield). 1H NMR (CDCl3) δ ppm 8.58 (d, J=3.01Hz, 1H), 8.66 (d, J=3.01Hz, 1H); ESIMS found for C7H4BrN3O2 m/z 242.1 (M+H). |
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