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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+ |
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CAS No. : | 64835-30-9 | MDL No. : | MFCD04973767 |
Formula : | C6H3Cl2NO4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BYKPVHSGMXQEEY-UHFFFAOYSA-N |
M.W : | 256.06 | Pubchem ID : | 44630751 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 53.36 |
TPSA : | 88.34 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.36 cm/s |
Log Po/w (iLOGP) : | 1.3 |
Log Po/w (XLOGP3) : | 2.12 |
Log Po/w (WLOGP) : | 3.26 |
Log Po/w (MLOGP) : | 1.03 |
Log Po/w (SILICOS-IT) : | -0.06 |
Consensus Log Po/w : | 1.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.95 |
Solubility : | 0.288 mg/ml ; 0.00113 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.61 |
Solubility : | 0.0634 mg/ml ; 0.000248 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.94 |
Solubility : | 0.295 mg/ml ; 0.00115 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.15 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 | UN#: | 3261 |
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 |
---|---|---|
84% | With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20.0℃; for 1.0h;Inert atmosphere; | Diisopropylethylamine (1.74 ml, 9.98 mmol) was added in one portion to a stirred solution of piperidin-4-yl-carbamic acid tert-butyl ester (0.25 g, 1.25 mmol) in DCM (5 ml) at room temperature.To this mixture was added <strong>[64835-30-9]3-chloro-4-nitrobenzene sulfonyl chloride</strong> (0.32 g, 1.25 mmol) in one portion and the mixture was stirred at room temperature under a nitrogen atmosphere for 1 hour.After this time the mixture was diluted with DCM (100 ml) and washed sequentially with HCl (1M solution, 50 ml), NaOH (1M solution, 50 ml) and brine (50 ml), the organic layer was separated, dried (MgSO4), filtered and concentrated.The resulting residue was purified by flash column chromatography (elution: percent EtOAc: percent Heptane) to give the title compound (0.44 g, 84percent yield) as a white solid. deltaH (500 MHz, DMSO) 7.97-8.12 (m, 3H) 6.93 (d, J=7.72 Hz, 1H) 3.64 (d, J=12.77 Hz, 2H) 3.43 (d, J=3.94 Hz, 2H) 2.88-3.00 (m, 2H) 1.78 (d, J=10.40 Hz, 2H) 1.25-1.46 (m, 11H). Tr=2.22 min, m/z (ES+) (M+Na)+ 442. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With triethylamine; In tetrahydrofuran; at 20.0℃; for 4.0h; | General procedure: Coumarin sulfonates derivatives 4?43 were synthesized byreacting 3-hydroxy coumarin 1, 4-hydroxy coumarin 2 and 6-hydroxy coumarin 3 derivatives (1 mmol) with commercially available sulfonyl chlorides derivatives (1.2 mmol) in THF(15 mL) in the presence of triethyl amine (1 mmol). Reaction mixture was stirred for 4 h at room temperature to afford coumarin sulfonates 4?43. TLC monitoring was used to determine the progressof the reaction. After the completion of reaction, THF was evaporated and then solid product was washed with distilled water and dried under vacuum. The products were crystallized from methanol afforded good yields (Scheme 1). |
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