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CAS No. : | 63636-89-5 | MDL No. : | MFCD09260336 |
Formula : | C5H6N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DWJMBQYORXLGAE-UHFFFAOYSA-N |
M.W : | 158.18 | Pubchem ID : | 12000791 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 35.23 |
TPSA : | 81.43 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) : | -7.44 cm/s |
Log Po/w (iLOGP) : | 0.68 |
Log Po/w (XLOGP3) : | -0.25 |
Log Po/w (WLOGP) : | 0.81 |
Log Po/w (MLOGP) : | -1.34 |
Log Po/w (SILICOS-IT) : | -0.45 |
Consensus Log Po/w : | -0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.04 |
Solubility : | 14.4 mg/ml ; 0.0909 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.0 |
Solubility : | 15.8 mg/ml ; 0.0996 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.58 |
Solubility : | 4.18 mg/ml ; 0.0264 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
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 |
---|---|---|
70% | Stage #1: With hydrogenchloride In water at -10 - -5℃; for 0.166667 h; Stage #2: With sodium hypochlorite In water at -10 - -5℃; for 0.25 h; Stage #3: With ammonia In methanol; dichloromethane at 0 - 20℃; for 2 h; |
To 1000 mL of a round-bottomed flask were added CH2Cl2 (200 mL) and 1Maqueous HCl (200 mL, 200 mmol, 5.0 equiv.) and the suspension was cooled to -5 to -10 °C (bath temp.) using ice-salt bath. To the well-stirred suspension was added 2-mercaptopyridine (4.45 g, 40 mmol) and the resulting yellow mixture was stirred for10 min, then NaOCl (6percent solution, 208 mL, 132 mmol, 3.3 equiv.) was addeddropwise over 5 min. After the addition, the mixture was stirred for 10 min at thesame temperature and decanted to a separatory funnel. The separated organic layerwas immediately added dropwise to a pre-cooled, stirred mixture of a saturated NH3solution in MeOH (80 mL) and CH2Cl2 (80 mL) at 0 °C. The aqueous layer in the separatory funnel was washed twice with CH2Cl2 and the organic layers were addeddropwise to the NH3 solution. The resulting white suspension was warmed to roomtemperature and stirred for 2 h. The solvent was then evaporated to give a white solid,which was dissolved in hot AcOEt (250 mL × 2) and filtered through a filter paper toremove NH4Cl. The filtrate was evaporated to give the crude product, which wasrecrystallized from AcOEt with hexane to give pure 2-pyridinesulfonamide (4.15 g,70percent yield). 1H NMR (500 MHz, DMSO-d6) δ 8.72 (d, J = 5.4 Hz, 1H), 8.07 (td, J =7.7, 1.7 Hz, 1H), 7.94 (d, J = 7.9 Hz, 1H), 7.64 (ddd, J = 7.6, 4.7, 1.1 Hz, 1H), 7.47 (s,2H). 13C NMR (125 MHz, DMSO-d6) δ 159.79, 149.55, 138.45, 126.54, 120.36. |
35% | Stage #1: With hydrogenchloride In dichloromethane; water at -10℃; for 0.166667 h; Stage #2: With sodium hypochlorite In dichloromethane; water at -10℃; for 0.25 h; Stage #3: With ammonia In methanol; dichloromethane at 0 - 20℃; for 2 h; |
A 1.0 M solution of HCI (45 mL) and DCM (45 mL) was cooled to -10 °C and pyridine-2-thiol (1 .0 g, 9.0 mmol) added. After 10 min, NaOCI (6percent solution, 47 mL, 3.3 eq.) was added drop-wise over 5 min and stirring continued at -10 °C for 10 min. The organic phase was separated, dried using Na2S04 and filtered. The resulting solution was added drop-wise to a pre-cooled solution of sat. methanolic ammonia and DCM (1 : 1 , 40 mL) at 0 °C then allowed to warm to ambient temperature and stirred until completion, typically 2 h. The solvent was removed in vacuo to give a white solid which was dissolved in hot EtOAc and filtered to remove solid impurities. The solvent was removed in vacuo and recrystallized with EtOAc-hexanes to give the titled compound as a yellow solid (0.5 g, 35percent). 1 H NMR (300 MHz, DMSO-d6) δ = 8.70 (ddd, J = 4.7, 1 .7, 0.9 Hz, 1 H), 8.05 (td, J = 7.7, 1 .7 Hz, 1 H), 7.91 (dt, J = 7.9, 1 .1 Hz, 1 H), 7.62 (ddd, J = 7.6, 4.7, 1 .2 Hz, 1 H), 7.45 (s, 2H). |
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