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CAS No. : | 60200-06-8 | MDL No. : | MFCD00072006 |
Formula : | C8H8Cl3N3O4S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QOVTVIYTBRHADL-UHFFFAOYSA-N |
M.W : | 380.66 | Pubchem ID : | 43231 |
Synonyms : |
L631529;MK401;BRN 2821757;Clorsulonum;Clorsulone
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 77.31 |
TPSA : | 163.1 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.75 cm/s |
Log Po/w (iLOGP) : | 0.72 |
Log Po/w (XLOGP3) : | 1.23 |
Log Po/w (WLOGP) : | 3.08 |
Log Po/w (MLOGP) : | -0.31 |
Log Po/w (SILICOS-IT) : | -0.49 |
Consensus Log Po/w : | 0.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.0 |
Solubility : | 0.382 mg/ml ; 0.001 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.25 |
Solubility : | 0.0213 mg/ml ; 0.0000559 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.05 |
Solubility : | 0.342 mg/ml ; 0.000897 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.84 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
82.5% | With ammonia; pyrographite In ethanol; water for 1 h; Reflux | substance ethanol 100ml,Water 350ml,Stirring,Ammonia was added20 g,Activated carbon 2g,Heated to reflux for 1 hour,Hot filtration,Using 50 ml of ethanol and100kg water washed carbon residue,The filtrate was slowly cooled to 10 ° C,Filtration,dry,The chlorine Shulong finished 16. 5g,The yield was 82.5percent. |