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CAS No. : | 144-80-9 | MDL No. : | MFCD00066501 |
Formula : | C8H10N2O3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SKIVFJLNDNKQPD-UHFFFAOYSA-N |
M.W : | 214.24 | Pubchem ID : | 5320 |
Synonyms : |
Sulphacetamide;Acetosulfamine;Sebizon;Region;NSC63871
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 51.75 |
TPSA : | 97.64 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) : | -8.29 cm/s |
Log Po/w (iLOGP) : | 0.5 |
Log Po/w (XLOGP3) : | -0.96 |
Log Po/w (WLOGP) : | 1.18 |
Log Po/w (MLOGP) : | -0.12 |
Log Po/w (SILICOS-IT) : | -0.46 |
Consensus Log Po/w : | 0.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.68 |
Solubility : | 44.5 mg/ml ; 0.208 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.61 |
Solubility : | 53.1 mg/ml ; 0.248 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.36 |
Solubility : | 0.94 mg/ml ; 0.00439 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.85 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
30% | for 2 h; Reflux | 10a (1 g, 4.7 mmol) was added 20mL 1.125mol/L sodium hydroxide and was refluxed for 2h. It was cooled and the pH was adjusted to 8 with 4N hydrochloric acid solution. It was filtered and then continue to use 4N hydrochloric acid solution adjusted to pH 4. It was placed in the refrigerator for 24h. A large number of white solid precipitated. Recrystallized with hot water then dried to obtain white solid 0.25 g, yield 30percent. |
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