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CAS No. : | 856013-04-2 | MDL No. : | MFCD14702808 |
Formula : | C5H5BrN2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WAYSQXHNUWIYPM-UHFFFAOYSA-N |
M.W : | 237.07 | Pubchem ID : | 57345816 |
Synonyms : |
|
Num. heavy atoms : | 11 |
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 : | 42.93 |
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) : | -7.2 cm/s |
Log Po/w (iLOGP) : | 1.14 |
Log Po/w (XLOGP3) : | 0.77 |
Log Po/w (WLOGP) : | 1.57 |
Log Po/w (MLOGP) : | -0.52 |
Log Po/w (SILICOS-IT) : | 0.26 |
Consensus Log Po/w : | 0.65 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.13 |
Solubility : | 1.75 mg/ml ; 0.00737 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.06 |
Solubility : | 2.06 mg/ml ; 0.0087 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.45 |
Solubility : | 0.841 mg/ml ; 0.00355 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.1 |
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 |
---|---|---|
32% | at 60℃; for 3 h; | b) 6-Bromo-pyridine-2-sulfonamideTFA (2 mL) was added to 6-bromo-pyridine-2-(N-fert-butyl)-sulfonamide (478mg, 1.63 mmol) and the reaction was stirred at 6O0C for 3 hours. TFA was removed under vacuum and a mixture of Petroleum ether and Et2O was added leading to the precipitation of a brown solid. It was collected and triturated three times with Et2O. A white solid was obtained (125mg, 32percent). NMR 1H (de-DMSO, ppm): 7.98 (t, J = 7.5 Hz, IH), 7.91 (dd, J = 7.5 and 1.2 Hz, IH), 7.87 (dd, J = 7.5 and 0.9 Hz, IH). |
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