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CAS No. : | 131774-72-6 | MDL No. : | MFCD08460232 |
Formula : | C6H9N3O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QWQDXEPJHSJIQN-UHFFFAOYSA-N |
M.W : | 187.22 | Pubchem ID : | 14837215 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 44.64 |
TPSA : | 106.59 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) : | -7.77 cm/s |
Log Po/w (iLOGP) : | 0.42 |
Log Po/w (XLOGP3) : | -0.46 |
Log Po/w (WLOGP) : | 0.51 |
Log Po/w (MLOGP) : | -0.32 |
Log Po/w (SILICOS-IT) : | -1.48 |
Consensus Log Po/w : | -0.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.95 |
Solubility : | 21.1 mg/ml ; 0.112 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.31 |
Solubility : | 9.12 mg/ml ; 0.0487 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.66 |
Solubility : | 4.11 mg/ml ; 0.022 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.16 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 | UN#: | N/A |
Hazard Statements: | H315-H319-H302 | 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 |
---|---|---|
37.52% | In 1-methyl-pyrrolidin-2-one; at 185℃; for 6.5h;Inert atmosphere; capped; | To a 45 mL pressure bottle was added <strong>[153034-82-3]2-fluoro-4-iodonicotinaldehyde</strong> (1.05 g, 4.18 mmol), 3-hydrazinylbenzenesulfonamide (800 mg, 4.27 mmol), and anhydrous NMP (15 mL). The reaction mixture was flushed with argon, securely capped, and heated at 185C for 6.5h. The reaction mixture was cooled to room temperature and slowly added to a rapidly stirred solution of diethyl ether (430 mL). The resulting solid material was filtered and the pale yellow Et20 filtrate was allowed to stand for 18h at roomtemperature. The yellow crystals precipitated out and were collected by vacuum filtration to give 425mg (16.42%) of the title compound as a yellow solid as a "dot" 2 NMP complex by proton NMR. LC/MS (Condition B): ret. T = 3.2 min, (M+H)+ 400.83. XH NMR (500 MHz, DMSO-d6) delta ppm 7.56 (s, 2 H) 7.78-7.84 (m, 2 H) 7.89-7.92 (m, 1 H) 8.37-8.42 (m, 2 H) 8.57 (dt, J=4.81, 2.33 Hz, 1 H) 8.75 (s, 1 H). Second and third crops of yellow solid (300mg, 11.7%; 246mg, 9.4%) were identical to the first crop of material. |
16.42% | In 1-methyl-pyrrolidin-2-one; at 185℃; for 6.5h;Inert atmosphere; Sealed vial; | Intermediate 5A: 3-(4-Iodo-lH-pyrazolo[3,4-b]pyridin-l-yl)benzenesulfonamide[00120] To a 45 mL pressure bottle was added <strong>[153034-82-3]2-fluoro-4-iodonicotinaldehyde</strong> (1.05 g, 4.18 mmol), 3-hydrazinylbenzenesulfonamide (800 mg, 4.27 mmol), and anhydrous NMP (15 mL). The reaction mixture was flushed with argon, securely capped, and heated at 185 C for 6.5h. The reaction mixture was cooled to room temperature and slowly added to a rapidly stirred solution of diethyl ether (430 mL). The resulting solid material was filtered and the pale yellow Et20 filtrate was allowed to stand for 18h at roomtemperature. The yellow crystals precipitated out and were collected by vacuum filtration to give 425mg (16.42%) of the title compound as a yellow solid as a "dot" 2 NMP complex by proton NMR. LC/MS (Condition B): ret. T = 3.2 min, (M+H)+ 400.83. XH NMR (500 MHz, DMSO-d6) delta 7.56 (s, 2 H) 7.78-7.84 (m, 2 H) 7.89-7.92 (m, 1 H) 8.37- 8.42 (m, 2 H) 8.57 (dt, J=4.81, 2.33 Hz, 1 H) 8.75 (s, 1 H). Second and third crops of yellow solid (300mg, 11.7%; 246mg, 9.4%) were identical to the first crop of material. |
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