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Limited Quantity | USD 15-60 |
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CAS No. : | 6291-02-7 | MDL No. : | MFCD04117295 |
Formula : | C7H6Cl2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WEPYREBDJIVOHD-UHFFFAOYSA-N |
M.W : | 225.09 | Pubchem ID : | 221001 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.5 |
TPSA : | 42.52 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.29 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 3.36 |
Log Po/w (WLOGP) : | 3.66 |
Log Po/w (MLOGP) : | 2.43 |
Log Po/w (SILICOS-IT) : | 2.42 |
Consensus Log Po/w : | 2.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.66 |
Solubility : | 0.0497 mg/ml ; 0.000221 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.93 |
Solubility : | 0.0264 mg/ml ; 0.000117 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.95 |
Solubility : | 0.0253 mg/ml ; 0.000112 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.84 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | 1759 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
Example 67: 4-Chloro-3-methylsulfonylchloride; [00464] Iron powder (150 g, 2.68 mol) and AcOH (600 mL) were charged into a 2 L round bottom flask equipped with a mechanical stirrer and thermometer. The mixture as warmed to 80 C. 4-Chloro-3-methylnitrobenzene (150 g, 0.87 mol) in AcOH (200 mL) was added slowly to the flask over 4 h, keeping the reaction temperature below 90 C. Upon consumption of the reactants, the mixture was filtered through a pad of Celite and the filter cake was washed with methanol (200 mL). The filtrate was concentrated and the residue was poured into 1.5 L of ice water (1 :1) and the resulting precipitate was filtered. The crude product was dissolved in 300 mL 6N HCI in water/dioxane (1 :1) and stirred at 100 C for 3 h. It was then cooled to room temperature and the precipitate was filtered and dried to provide 130 g of 4-chloro-3-methyl- phenylamine hydrochloride as a colorless powder. [00465] 4-Chloro-3-methylaniline hydrochloride (75 g, 0.54 mol) was dissolved in 200 mL concentrated hydrochloride acid (200 mL) and acetic acid (60 mL). The mixture was cooled to -5 C and NaNO2 (40.9 g, 0.59 mmol) was added. The mixture was stirred between -10 C to -5 C for 1 h. While the EPO <DP n="142"/>diazotization was in progress, glacial AcOH (600 mL) was placed in a 4000-mL beaker and stirred magnetically. Sulfur dioxide was introduced by a bubbler tube with a fritted end immersed below the surface of the AcOH until saturation was evident. Cuprous chloride (15 g) was added to the solution. The introduction of sulfur dioxide was continued until the yellow-green suspension becomes blue- green. The mixture was then placed in an ice bath and cooled to 10 C. The diazotization reaction mixture was subsequently added in portions over a 30 min period to the sulfur dioxide solution, ensuring the temperature of the solution did not exceed 30 C. After all the diazonium salt mixture was added, the mixture was poured into ice water (2 L). The resulting precipitate was filtered and re- dissolved in hexane (500 mL). The mixture was filtered through a pad of silica gel (100 g) and the filter pad was washed with hexane (300 mL). The combined filtrate was concentrated to yield 50 g of 4-chloro-3~methylbenzenesulfonyl chloride as slightly yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 69: N-(2-Bromo-5-chloro-pyridin-3-yl)-4-chloro-N-methoxymethyl-3- methyl-benzenesulfonamide; [00468] To a stirred solution of 2-bromo-5-chloro-pyridin-3-ylamine (4.12 g, 20 mmol) in anhydrous pyridine (100 mL) was added 3~methyl-4- chlorobenzenesulfonyl chloride (6.35 g, 26 mmol) and the progress of the reaction was followed by LCMS. The reaction mixture was stirred overnight (18 h), then concentrated to remove as much of the pyridine as possible. The residue was dissolved in THF and was stirred 18h with aqueous sodium hydroxide (20 mL) in THF to cleave the bis-sulfonamide. The reaction mixture was subsequently neutralized with aqueous HCI and extracted with EtOAc; the EPO <DP n="144"/>organic phase was washed with water (2 x 100 mL), brine, and then dried (MgSO4), filtered, and concentrated under reduced pressure. The residue was purified by chromatography on silica gel using EtOAc-hexane to provide N-(2- bromo-5-chloro-pyridin-3-yl)-4-chloro-3-methyl-benzenesulfonamide as a white crystalline solid. MS m/z 397.1 (M + H).[00469] Methoxymethyl chloride (1.2 g, 14.3 mmol) was added dropwise to a mixture of N-(2-bromo-5-chloro-pyridin-3-yl)-4-chloro-3-methyl- benzenesulfonamide (5.0 g, 12.7 mmol) and potassium carbonate (3.2 g, 23.2 mmol) in THF (30 mL) at room temperature. After 5 h, the potassium salts were removed by vacuum filtration and the filtrate was concentrated under reduced pressure. The residual light yellow solid was chromatographed on silica gel using ethyl acetate-hexane to provide the N-(2-bromo-5-chloro-pyridin-3-yl)-4- chloro-N-methoxymethyl-3-methyl-benzenesulfonamide as white crystals. MS m/z 441.2 (M + H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; In water; | (a) Preparation of 3-[N-(4-chloro-3-methylbenzenesulfonyl)]amino-2-phenylpropane To a mixture of 35 g of 3-amino-2-phenylpropane, 11.0 g of 95% sodium hydroxide and 500 ml of water, 59 g of <strong>[6291-02-7]4-chloro-3-methylbenezenesulfonyl chloride</strong> was added under ice cooling, and the resultant mixture was stirred for 1 hour. The precipitated crystals were collected by suction, washed with water and dried to obtain 79.2 g of the titled compound. mp: 73 to 74 C. 1 H--NMR spectrum (CDCl3 --TMS)delta: 2.4-(3H, s), 4.03-(2H, s), 5.2-(1H, s), 5.36-(1H, s), 7.2 to 7.7-(8H, m). | |
With sodium hydroxide; In water; | a) Preparation of 3-[N-(4-chloro-3-methylbenzenesulfonyl)]-amino-2-phenylpropane To a mixture of 35 g of 3-amino-2-phenylpropane, 11.0 g of 95% sodium hydroxide and 500 ml of water, 59 g of <strong>[6291-02-7]4-chloro-3-methylbenezenesulfonyl chloride</strong> was added under ice cooling, and the resultant mixture was stirred for 1 hour. The precipitated crystals were collected by suction, washed with water and dried to obtain 79.2 g of the titled compound. mp: 73 to 74C 1H-NMR spectrum (CDCl 3-TMS)delta: 2.4 (3H, s), 4.03 (2H, s), 5.2 (1H, s), 5.36 (1H, s), 7.2 to 7.7 (8H, m) |
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