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CAS No. : | 3507-27-5 | MDL No. : | MFCD04448819 |
Formula : | C8H6ClNOS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MCCTXJVKIFYBJV-UHFFFAOYSA-N |
M.W : | 199.66 | Pubchem ID : | 2049862 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.12 |
TPSA : | 50.36 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.17 cm/s |
Log Po/w (iLOGP) : | 2.33 |
Log Po/w (XLOGP3) : | 3.31 |
Log Po/w (WLOGP) : | 2.96 |
Log Po/w (MLOGP) : | 1.76 |
Log Po/w (SILICOS-IT) : | 3.74 |
Consensus Log Po/w : | 2.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.65 |
Solubility : | 0.0445 mg/ml ; 0.000223 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.04 |
Solubility : | 0.0181 mg/ml ; 0.0000905 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.72 |
Solubility : | 0.0382 mg/ml ; 0.000191 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
69% | With copper dichloride; isopentyl nitrite In acetonitrile at 65℃; for 2 h; Inert atmosphere | A 500 mL three-necked flask equipped with a condenser under nitrogen was charged with copper(II) chloride (3.36 g, 25.0 mmol), MeCN (71 mL) and isopentyl nitrite (2.2 mL, 16.6 mmol). The suspension was stirred in a 65 °C oil bath for 10 mm before adding a solution of 2- amino-4-methoxybenzothiazole (2.00 g, 11.1 mmol) in MeCN (42 mL). The reaction mixture was stirred in a 65 °C oil bath for 2 h and it was allowed to cool down at 20 °C. Water (150 mL) and iN HC1 (100 mL) were added and the resulting mixture was extracted with EtOAc (3 x 100 mL). Combined organic layers were washed with brine, dried over anhydrous Na2SO4, filtered and concentrated. The obtained residue was purified by Si02 chromatography (EtOAc in hexanes, 5 to 15percent gradient) to afford the title compound (1.52 g, 69percent) as a white solid. |
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