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Type | HazMat fee for 500 gram (Estimated) |
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+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 1027345-07-8 | MDL No. : | MFCD16883063 |
Formula : | C7H3ClF4O4S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SYZOKHJRIIDLOQ-UHFFFAOYSA-N |
M.W : | 326.67 | Pubchem ID : | 56972867 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.77 |
TPSA : | 85.04 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.52 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | 2.49 |
Log Po/w (WLOGP) : | 5.89 |
Log Po/w (MLOGP) : | 1.92 |
Log Po/w (SILICOS-IT) : | 1.86 |
Consensus Log Po/w : | 2.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.48 |
Solubility : | 0.107 mg/ml ; 0.000329 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.92 |
Solubility : | 0.0392 mg/ml ; 0.00012 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.0 |
Solubility : | 0.0323 mg/ml ; 0.0000989 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.53 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 | UN#: | 3265 |
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 |
---|---|---|
88% | at 120℃; for 5 h; | A solution of 2.2 (10.00 g, 43.83 mmol) in HCISO3 (35.00 mL) was heated at 120 °C for 5 h. The mixturewas then poured into a mixture of crushed ice (100 g) in water (300 mL). The resulting mixture was extracted with DCM (80 mLx2), and the combined organic phases were washed with water (200 mLx2), dried over anhydrous Na2504 and concentrated to afford 2.3 (12.60 g, 38.57 mmol, 88percent yield), which was directly used in the next step without further purification. MS (ESI) m/z = 307 [M-Cl÷OH-H]. 1H NMR (400 MHz, DMSO-d6): ö8.25 (m, 1H), 8.15 (m, 1H), 7.73 (m, 1H). |
62% | at 120℃; for 18 h; | Intermediate c (6.42 g) in chlorosulfonic acid (5.6 mL) at 120° C. was stirred for 18 hours, cooled to 25° C. and pipetted onto crushed ice. The mixture was extracted with <n="32"/>ethyl acetate, and the extract was washed with water and brine and dried (MgSO4), filtered and concentrated to give 5.71 g of intermediate d (62percent yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With ammonia In water; isopropyl alcohol at -78℃; for 2 h; | Intermediate d (5.71 g) in isopropanol (175 mL) at -78° C was treated with ammonium hydroxide (24 mL) over 1 hour, stirred for 1 hour, quenched with 6M HCl (88 mL), warmed to 25° C. and concentrated. The concentrate was mixed with water and extracted with ethyl acetate. The extract was dried (MgSO4), filtered and concentrated. The concentrate was recrystallized from ethyl acetate/hexane to give 4.33 g of intermediate 4-fluoro-3-(trifluoromethylsulfonyl)benzenesulfonamide (80percent yield). |
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