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Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 10147-37-2 | MDL No. : | MFCD00007453 |
Formula : | C3H7ClO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DRINJBFRTLBHNF-UHFFFAOYSA-N |
M.W : | 142.60 | Pubchem ID : | 82408 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 30.3 |
TPSA : | 42.52 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 1.33 |
Log Po/w (XLOGP3) : | 1.19 |
Log Po/w (WLOGP) : | 2.04 |
Log Po/w (MLOGP) : | 0.38 |
Log Po/w (SILICOS-IT) : | 0.42 |
Consensus Log Po/w : | 1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.41 |
Solubility : | 5.58 mg/ml ; 0.0391 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.68 |
Solubility : | 2.99 mg/ml ; 0.0209 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.22 |
Solubility : | 8.61 mg/ml ; 0.0604 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.08 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310 | UN#: | 3265 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
22% | With ammonia In dichloromethane; water at 20℃; | To a mixture of 6 mL of dichloromethane and 11 mL of ammonium hydroxide at room temperature was added 500 uL of isopropylsulfonyl chloride (4.5 mmol). After stirring overnight the reaction was extracted with dichloromethane, the organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo to give isopropylsulfonamide (121 mg) in 22percent yield. 1H NMR (400 MHz, CDCl3) δ ppm 1.4 (d, J=6.8 Hz, 6 H) 3.2 (m, 1 H) 4.4 (s, 2 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | at 0 - 20℃; for 48.5 h; | Anhydrous diethylether (20 mL) is saturated with ammonia then isopropyisulfonyl chloride (0.8 mL; 7 mmol; 1 cq) is added dropwise at 00C to the solution. Ammonia is bubbled through the solution for an additional 30 min, then stirred at room temperature for 2 days. The solvent is evaporated and the residue suspended in DCM. The NHJCI formed is filtered off and the filtrate <n="89"/>is concentrated under reduced pressure to give a solid residue. It is purified using a SPE NH) (2 g) column using DCM as eluent affording, after evaporation of the solvent and drying, 750 mg (87percent) of the title compound as an off white solid. 1H NMR (DMSO-i) δ 4.66 (br s, 2H), 3.22 (sept., J= 6.8 Hz, IH), 1.41 (d, J= 6.8 Hz, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran; citric acid | EXAMPLE 29 4-p-toluyl-2-(2'-(6-(N-iso-propylsulfonamido)hexanoyl)aminosulfonyl)biphen-4-yl)methyl-phthalazin-1-(2H)-one. DBU (35 μL, 0.24 mmol) was added to the amine hydrochloride (Example 15) (50 mg, 0.08 mmol) in THF (3 mL) under nitrogen at 0° C. Iso-propylsulfonyl chloride (13 μL, 0.035 mmol) was added and stirring continued at 0° C. for 3 hr. The solution was concentrated in vacuo then 5percent citric acid solution added. The mixture was extracted with ethyl acetate four times. The combined organic phase was washed with brine, dried (magnesium sulfate) and the solvent removed in vacuo. The residue was pre-absorbed on silica gel and chromatographed (0-10percent methanol/methylene chloride) to give the iso-propylsulfonamide (28 mg, 50percent) (for spectral data see Table VIII). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With N-chloro-succinimide; isopropyl alcohol In dichloromethane at 20℃; for 1 h; | General procedure: To a stirred solution of the corresponding thiol 1 (1 eq) [1]a and isopropanol (CAS: 67-63-0) (2 eq) in dichloromethane [2] (0.15 M), N-bromosuccinimide (CAS: 128-08-5) or N-chlorosuccinimide (CAS: 128-09-6) (4 or 3.5 equiv) was added portion wise1b at rt (in the case of NBS) or 0 °C (in the case of NCS). The reaction mixture is stirred at rt until starting material was not visible by TLC (approx. 1 h). Then, the mixture was diluted with cold, saturated NaHCO3, and extracted with EtOAc (x4).1c The combined organic extracts were dried over anh. Na2SO4 and concentrated in vacuo to afford the crude material. Filtration on a SiO2 column or radial chromatography using mixtures of hexanes/ethyl acetate/acetone as eluents, yielded the pure sulfonyl halides 2 or 3. |
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