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CAS No. : | 62266-82-4 | MDL No. : | MFCD00239363 |
Formula : | C7H4BrNOS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HECJMTPEVWQFCY-UHFFFAOYSA-N |
M.W : | 230.08 | Pubchem ID : | 188444 |
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 : | 50.15 |
TPSA : | 61.1 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) : | -5.96 cm/s |
Log Po/w (iLOGP) : | 1.73 |
Log Po/w (XLOGP3) : | 2.45 |
Log Po/w (WLOGP) : | 2.35 |
Log Po/w (MLOGP) : | 2.07 |
Log Po/w (SILICOS-IT) : | 3.97 |
Consensus Log Po/w : | 2.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.42 |
Solubility : | 0.0884 mg/ml ; 0.000384 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.38 |
Solubility : | 0.0967 mg/ml ; 0.00042 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.74 |
Solubility : | 0.0423 mg/ml ; 0.000184 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.15 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
95% | Stage #1: With trichlorophosphate In N,N-dimethyl-formamide at 100℃; Stage #2: With potassium carbonate In water; N,N-dimethyl-formamide at 20 - 35℃; for 1 h; |
DMF (0.807 mL, 10.4 mmol) was added to phosphorous oxychloride (8.10 mL, 86.9 mmol), and the reaction mixture was stirred for 15 min. 6- bromobenzo[dlthiazol-2(3H)-one (2.00 g, 8.69 mmol) was added and the reaction mixture was heated to 100 0C overnight. Upon cooling to rt, the reaction mixture was slowly added to a solution OfKaCO3 (75 g) in water (200 mL) while maintaining the temperature below 35 0C. Additional K2CO3 was added in order <n="90"/>to maintain the pH above 10. Upon complete addition, the mixture was allowed to stir for 1 h. The solid was collected by filtration, washed with water (2 x 25 mL), and air dried. Further drying in a vacuum oven gave 2.06 g (95percent) of the desired product as a brown solid. The material was used without further purification. LC- MS: RT = 9.94 min., compound does not ionize. |
83% | for 18 h; Reflux | A solution of 6-bromobenzothiazolin-2-one (500 mg, 2.2 mmol) in POCI3 (5 mE) was refluxed during 18 h, then poured onto ice. The solution was neutralized to pH 9 by addition of NH4OH, and the resulting solid collected by filtration. Washing with water and drying in vacuo gave 6-bromo-2-chlorobenzothiazole (450 mg, 83percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With bromine In dichloromethane at 20℃; for 3 h; | Bromine (5.1mL, 99.2mmol) is added dropwise to a solution of 3H-benzothiazol-2-one 7 (5g, 33,1mmol) in DCM (200mL) and the reaction mixture is stirred for 3h at room temperature. The precipitate is filtered, washed with diethyl ether and dried, yielding 8 as a white powder (6.85g, 90percent); C7H4BrNOS; MW=230.1g/mol; mp 229–231°C. 1H NMR (300MHz, CDCl3): δ 7,03 (d, 1H, J=8,9Hz); 7,43 (dd, 1H, J=1.7Hz, 8,9Hz); 7,85 (d, 1H, J=1,7Hz). MS (ESI+) m/z 229.8 [M+H79Br ]+, 231.7 [M+H81Br ]+. |
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