There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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. : | 1146290-36-9 | MDL No. : | MFCD11858095 |
Formula : | C6H3ClFNO4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FNCNMVPZFVXQTL-UHFFFAOYSA-N |
M.W : | 239.61 | Pubchem ID : | 45791429 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.3 |
TPSA : | 88.34 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) : | -6.43 cm/s |
Log Po/w (iLOGP) : | 0.96 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 3.16 |
Log Po/w (MLOGP) : | 0.86 |
Log Po/w (SILICOS-IT) : | -0.28 |
Consensus Log Po/w : | 1.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.69 |
Solubility : | 0.491 mg/ml ; 0.00205 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.35 |
Solubility : | 0.108 mg/ml ; 0.00045 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.6 |
Solubility : | 0.595 mg/ml ; 0.00248 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.16 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P280-P305+P351+P338-P310 | UN#: | 3261 |
Hazard Statements: | H302-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 |
---|---|---|
76% | With 1,3-dichloro-5,5-dimethylhydantoin In water; acetic acid; acetonitrile at 0℃; for 3 h; | To a cooled solution of 10 (10.5 g, 40.0 mmol) in CH3CN-HOAc-H2O (400 mL, 5 mL, 10 mL) was added 1,3-dichloro-5,5-dimethylhydantoin (15.8 g, 80.0 mmol) portionwise at 0 °C. After stirring at 0 °C for 3 h, the reaction mixture was concentrated to near dryness in vacuo. The crude product was diluted with CH2Cl2 (500 mL), and the solution was cooled down to ~0 °C. 5percent aqueous NaHCO3 (550 mL) was added slowly at <10 °C, the mixture was stirred at 0 °C for 15 min, The separated organic layer was washed with cooled brine, dried over anhydrous Na2SO4, filtered and concentrated in vacuo. This liquid product was used without further purification. Small amount of the analytical pure sample was obtained by preparative TLC plate (9:1 hexanes/EtOAc) to afford 12 (71percent yield) as a pale yellow solid, mp 44-45 °C (lit15 45-47 °C). 1H NMR (CDCl3) δ 8.32 (dd, J = 9.0, 5.0 Hz, 1H, Ar-H), 7.64 (dd, J = 7.5, 2.5 Hz, 1H, Ar-H), 7.61-7.57 (m, 1H, Ar-H). |
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