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CAS No. : | 70202-00-5 | MDL No. : | MFCD18822308 |
Formula : | C7H5ClN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VZJOLXNLUGOOQR-UHFFFAOYSA-N |
M.W : | 184.65 | Pubchem ID : | 12479789 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.03 |
TPSA : | 67.15 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.77 cm/s |
Log Po/w (iLOGP) : | 1.7 |
Log Po/w (XLOGP3) : | 2.33 |
Log Po/w (WLOGP) : | 2.54 |
Log Po/w (MLOGP) : | 1.45 |
Log Po/w (SILICOS-IT) : | 3.07 |
Consensus Log Po/w : | 2.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.06 |
Solubility : | 0.162 mg/ml ; 0.000875 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.38 |
Solubility : | 0.0771 mg/ml ; 0.000418 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.23 |
Solubility : | 0.109 mg/ml ; 0.000593 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.15 |
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 |
---|---|---|
34 mmol, 80% | With chlorine In acetic acid; ethyl acetate | 7-Chloro-6-aminobenzothiazole To a solution of 6-aminobenzothiazole (2.0 g, 13.4 mmol) in 100 mL of AcOH was added a solution of Cl2 saturated AcOH and the resulting reaction mixture was stirred for 1 h at 25° C. Reaction mixture was concentrated in vacuo, yielding a yellow solid which was dissolved in EtOAc and washed with aq. NaHCO3. Organic layer was dried over Na2 SO4 and concentrated in vacuo, yielding an oil which was subjected to column chromatography (10-50percent EtOAc/n-Hexane) to obtain 7.8 g (34 mmol, 80percent) of the desired product. |
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