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CAS No. : | 33045-53-3 | MDL No. : | MFCD09953247 |
Formula : | C10H13NO5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZQSFLXDMGBSJKV-UHFFFAOYSA-N |
M.W : | 259.28 | Pubchem ID : | 118391 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.01 |
TPSA : | 104.07 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) : | -7.6 cm/s |
Log Po/w (iLOGP) : | 1.29 |
Log Po/w (XLOGP3) : | 0.4 |
Log Po/w (WLOGP) : | 1.6 |
Log Po/w (MLOGP) : | 0.36 |
Log Po/w (SILICOS-IT) : | 0.27 |
Consensus Log Po/w : | 0.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.63 |
Solubility : | 6.07 mg/ml ; 0.0234 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.15 |
Solubility : | 1.83 mg/ml ; 0.00705 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.58 |
Solubility : | 0.688 mg/ml ; 0.00265 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.28 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
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 |
---|---|---|
88.5% | at 110 - 120℃; for 4 h; | 25.9 g of ethyl 2-methoxy-5-sulfamoylbenzoate,1-ethyl-2-aminomethyltetrahydropyrrolidine 15g and glycerol 20g were added to the reaction flask,The reaction was carried out at 110-120 ° C for 4 hours, the reaction was completed, and it was cooled to 80 ° C.Add 40g of ethanol and stir for 10 minutes.Cool to 5 ° C and stir for 1 hour, filter,It was washed with ethanol and dried at 65 °C. The yield was 88.5percent and the purity was 99.5percent. |
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