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CAS No. : | 1383735-65-6 | MDL No. : | MFCD23162252 |
Formula : | C8H6BrN3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 240.06 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.72 |
TPSA : | 47.78 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) : | -6.94 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 1.16 |
Log Po/w (WLOGP) : | 1.85 |
Log Po/w (MLOGP) : | 1.46 |
Log Po/w (SILICOS-IT) : | 1.43 |
Consensus Log Po/w : | 1.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.51 |
Solubility : | 0.75 mg/ml ; 0.00312 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.76 |
Solubility : | 4.19 mg/ml ; 0.0174 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.91 |
Solubility : | 0.297 mg/ml ; 0.00124 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
GHS Pictogram: |
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* 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 |
---|---|---|
86% | With water; sodium hydroxide In tetrahydrofuran; methanol at 27℃; for 5 h; | To a solution of 1 -(6-bromo- 1 H-pyrazolo [4,3-b]pyridin- 1 -yl)ethanone (1.4 g, 5.9 mmol) in tetrahydrofuran (20 mL) and methanol (15 mL) was added a solution of sodium hydroxide (0.71 g, 18 mmol) in water (5 mL) at 27 °C. After 5 h, the reaction was neutralized with hydrogen chloride acid (2 mol/L, 10 mL), and the resulting mixture was extracted withethyl acetate (3 x 50 mL). The collected organic extracts were concentrated in vacuo. Purification by flash column chromatography (1 5—30percent ethyl acetate in petroleum ether) afforded 6-bromo-1H-pyrazolo[4,3-b]pyridine (1.0 g, 86percent yield). 1H NMR (400 MHz, Chloroform-d) ö: 10.46 (brs, 1 H), 8.58 (s, 1 H), 8.25 (s, 1 H), 7.98 (s, 1 H). |
86% | With water; sodium hydroxide In tetrahydrofuran; methanol at 27℃; for 5 h; Inert atmosphere | To a solution of 1-(6-bromo-1H-pyrazolo[4,3-b]pyridin-1-yl)ethanone (1.4 g, 5.9 mmol) in tetrahydrofuran (20 mL) and methanol (15 mL) was added a solution of sodium hydroxide (0.71 g, 18 mmol) in water (5 mL) at 27° C. After 5 h, the reaction was neutralized with hydrogen chloride acid (2 mol/L, 10 mL), and the resulting mixture was extracted with ethyl acetate (3*50 mL). The collected organic extracts were concentrated in vacuo. Purification by flash column chromatography (15→30percent ethyl acetate in petroleum ether) afforded 6-bromo-1H-pyrazolo[4,3-b]pyridine (1.0 g, 86percent yield). 1H NMR (400 MHz, Chloroform-d) δ 10.46 (brs, 1H), 8.58 (s, 1H), 8.25 (s, 1H), 7.98 (s, 1H). |
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