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CAS No. : | 501919-59-1 | MDL No. : | MFCD09907564 |
Formula : | C16H15NO7S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HWNUSGNZBAISFM-UHFFFAOYSA-N |
M.W : | 365.36 | Pubchem ID : | 252682 |
Synonyms : |
S3I-201
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 88.4 |
TPSA : | 138.38 Ų |
GI absorption : | Low |
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) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 3.0 |
Log Po/w (WLOGP) : | 2.63 |
Log Po/w (MLOGP) : | 1.56 |
Log Po/w (SILICOS-IT) : | 0.83 |
Consensus Log Po/w : | 1.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.89 |
Solubility : | 0.0472 mg/ml ; 0.000129 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.57 |
Solubility : | 0.000983 mg/ml ; 0.00000269 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.12 |
Solubility : | 0.0277 mg/ml ; 0.0000757 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.76 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
63% | Stage #1: With sodium hydroxide In water at 20℃; for 0.166667 h; Stage #2: With sodium carbonate In tetrahydrofuran; water at 0 - 20℃; for 2 h; |
A mixture of /7-amino salicylic acid (102 mg, 0.67 mmol) and NaOH (27mg, 0.67 mmol) in water (6 ml) was stirred at room temperature for 10 min until all of the solid material had dissolved. Na2COs (59 mg, 0.5561 mmol) was then added and the mixture cooled to 0 0C. A solution of 2-chloro-2-oxoethyl-4-methylbenzenesulfonate (4, 200 mg, 0.8044 mmol) in THF (2 ml) was injected rapidly and the resulting solution allowed to warm to room temperature and stirred for 2 h. Then reaction mixture was poured into a separating funnel containing diethyl ether. The phases were separated and the aqueous phase washed with a further portion of diethyl ether. The aqueous phase was acidified to pH 1 by addition of IN HCl solution and the product extracted into ethyl acetate. The ethyl acetate was washed twice with IN HCl solution and the organic phase was dried (Na2SO4), filtered and the solvent removed in vacuo. The resulting pale yellow solid was triturated with chloroform leaving 1 as a white powder (155 mg, 63percent). 6H (400 MHz, DMSO) 2.37 (3H1 s, Me)5 4.68 (2H5 s, CH2), 6.93 (IH, d, J=7.4 Hz, ArH), 7.17 (IH, s, ArH), 7.46 (2H5 d, J=6.8 Hz, ArH), 7.69 (IH5 d, J=7.4 Hz, ArH), 7.81 (2H5 d, J=6.8 Hz, ArH), 10.32 (IH5 s, NH); δc (100.6 MHz5 DMSO) 21.8, 68.0, 107.0, 1 10.7, 128.5, 130.9, 131.7, 132.7, 144.5, 146.0, 162.8, 164.5, 172.2; MS (ES+) 366.0 (100percent, [M+H]+), 388.0 (50percent, [M+Na]+); (ion not detected in ES"). |