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CAS No. : | 28004-63-9 | MDL No. : | MFCD00475836 |
Formula : | C8H5Cl2N3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KNZULSYPOPMUED-UHFFFAOYSA-N |
M.W : | 246.12 | Pubchem ID : | 182638 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.77 |
TPSA : | 80.04 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) : | -5.71 cm/s |
Log Po/w (iLOGP) : | 1.98 |
Log Po/w (XLOGP3) : | 2.94 |
Log Po/w (WLOGP) : | 3.1 |
Log Po/w (MLOGP) : | 2.36 |
Log Po/w (SILICOS-IT) : | 3.7 |
Consensus Log Po/w : | 2.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.73 |
Solubility : | 0.0455 mg/ml ; 0.000185 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.28 |
Solubility : | 0.0128 mg/ml ; 0.0000521 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.32 |
Solubility : | 0.0118 mg/ml ; 0.0000481 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.7 |
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 |
---|---|---|
78% | With iodine; potassium carbonate In 1,4-dioxane at 80℃; for 4 h; | General procedure: In step-2, these Schiff base intermediate was cyclized by treatingit with iodine and potassium carbonate at 80 C using 1,4-dioxane as a solvent. The reaction mixture was refluxed for 4 h.Reaction completion was monitored by TLC. After reaction completionit was cooled at room temperature then reacted with 5percent Na2-S2O3 (20 ml) and extract the desired organic compound from thereaction mixture using ethyl acetate. Upper layer with desiredorganic compound will be collected and on evaporation get thecorresponding solid product of 2-amino-1,3,4-thiadiazole analogs. |
45% | With iron(III) chloride In ethanolReflux | General procedure: Compounds 1{5 (1 mmol) were dissolved in ethanol and ethanolic ferric chloride solution (4 mmol) wasadded. The reaction mixtures were heated under reux for 16{20 h. The mixtures were neutralized usingammonia solution, ltered and washed with water, dried, and crystallized from ethanol to obtain compounds 6-10. |
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