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CAS No. : | 5464-79-9 | MDL No. : | MFCD00005792 |
Formula : | C8H8N2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YEBCRAVYUWNFQT-UHFFFAOYSA-N |
M.W : | 180.23 | Pubchem ID : | 21622 |
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 : | 1.0 |
Molar Refractivity : | 50.52 |
TPSA : | 76.38 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.98 cm/s |
Log Po/w (iLOGP) : | 1.58 |
Log Po/w (XLOGP3) : | 2.0 |
Log Po/w (WLOGP) : | 1.9 |
Log Po/w (MLOGP) : | 0.97 |
Log Po/w (SILICOS-IT) : | 2.38 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.71 |
Solubility : | 0.354 mg/ml ; 0.00197 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.23 |
Solubility : | 0.106 mg/ml ; 0.000588 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.74 |
Solubility : | 0.33 mg/ml ; 0.00183 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.31 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302+H312+H332 | 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 |
---|---|---|
94.08% | at 40℃; for 17 h; | Compound 3 (3.76 g, 0.02 mol) was dissolved in acetic acid (36 ml). To which was added lithium bromide (2.6 g, 0.03 mol) at room temperature, and bromine (1 ml, 0.02 mol) was slowly added dropwise in an ice bath, and then heated to 40° C., stirred for 17 h. The reaction system was lowered to room temperature and kept for 2 h. The reaction solution was filtered by suction and washed with acetic acid, and dried in a vacuum oven to give a white solid 4 (3.5 g, 94.08percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | Stage #1: at 10℃; Stage #2: at 10 - 20℃; for 4 h; |
General procedure: A mixture of aniline (0.05mol) and NH4SCN (19.03g, 0.25mol) in glacial acetic acid (100mL) was cooled to 10°C in an ice bath and stirred for 10–20min. Then bromine (2.82mL, 0.055mol) in glacial acetic acid was added drop wise at such a rate to keep the temperature below 10°C. The mixture was stirred at room temperature for 4h and then poured into hot water (500mL), and basified to pH 11.0 with ammonia solution (NH4OH). The resulting precipitate was filtered, washed with water and dried to get a light yellow to brown solid. The crude product was purified by chromatography on silica gel using MeOH/CH2Cl2 to afford compounds 2a–2k in good yields. |
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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