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Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 4947-89-1 | MDL No. : | MFCD00022165 |
Formula : | C7H7ClN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LSYZRUOXXOTVAV-UHFFFAOYSA-N |
M.W : | 186.66 | Pubchem ID : | 2734794 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 51.26 |
TPSA : | 70.14 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 1.82 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 1.8 |
Log Po/w (MLOGP) : | 1.79 |
Log Po/w (SILICOS-IT) : | 2.29 |
Consensus Log Po/w : | 2.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.3 mg/ml ; 0.00161 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.54 |
Solubility : | 0.0544 mg/ml ; 0.000291 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.86 |
Solubility : | 0.258 mg/ml ; 0.00138 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.61 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P264-P270-P301+P310+P330-P405-P501 | UN#: | 2811 |
Hazard Statements: | H300 | Packing Group: | Ⅱ |
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 |
---|---|---|
59% | With benzyltrimethylazanium tribroman-2-uide In acetic acid at 20℃; for 14 h; | Thiourea 14 (105 mg, 0.56 mmol) was dissolved in 10 ml acetic acid. Benzyltrimethylammonium tribromide (329 mg, 0.84 mmol) was added and the reaction was stirred at rt for 14h. Acetic acid was removed in vacuo and the residue redissolved in 15 ml DCM. 10 ml 0.5 n aqueous NaOH was added and the aqueous phase was extracted with DCM (2 x 15 ml). The combined organic layers were filtered through a phase separator and the solvent was removed in vacuo. The crude product was purified by flash column chromatography with pentane-ethyl acetate (12:5) as eluent to yield 15 (61 mg, 59percent) as a white solid: 1H NMR (500 MHz, CD3OD) 7.05 (dd, J=8.4, 2.0 Hz, 1H), 7.35 (d, 2.0 Hz, 1H), 7.53 (d, J=8.4 Hz, 1H); 13C NMR (125 MHz, CD3OD) 117.41, 121.45, 121.60, 129.37, 131.55, 153.24, 170.04MS (ESI): m/z 185 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With benzyltrimethylazanium tribroman-2-uide In acetic acid at 20℃; for 14 h; | Thiourea 14 (105 mg, 0.56 mmol) was dissolved in 10 ml acetic acid. Benzyltrimethylammonium tribromide (329 mg, 0.84 mmol) was added and the reaction was stirred at rt for 14h. Acetic acid was removed in vacuo and the residue redissolved in 15 ml DCM. 10 ml 0.5 n aqueous NaOH was added and the aqueous phase was extracted with DCM (2 x 15 ml). The combined organic layers were filtered through a phase separator and the solvent was removed in vacuo. The crude product was purified by flash column chromatography with pentane-ethyl acetate (12:5) as eluent to yield 15 (61 mg, 59percent) as a white solid: 1H NMR (500 MHz, CD3OD) 7.05 (dd, J=8.4, 2.0 Hz, 1H), 7.35 (d, 2.0 Hz, 1H), 7.53 (d, J=8.4 Hz, 1H); 13C NMR (125 MHz, CD3OD) 117.41, 121.45, 121.60, 129.37, 131.55, 153.24, 170.04MS (ESI): m/z 185 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | at 60 - 80℃; for 2 h; | Step A: To a solution of l-(3-chlorophenyl)thiourea (5.09 g, 27.2 mmol) in acetic acid (100 mL) was added bromine (1.82 mL, 35.4 mmol) dropwise at 60 °C. The mixture was heated at 80 °C for 2 h and the solvent was removed under reduced pressure. Diethyl ether was added to the mixture to produce a precipitate. The solid was collected and dried to give 4- chlorobenzo[d]thiazol-2-amine (5.7 g, 79percent). MS m/z 185.9 [M+H]+. |
79% | With bromine In acetic acid | Step A: To a solution of 1-(3-chlorophenyl)thiourea (5.09 g, 27.2 mmol) in acetic acid (100 mL) was added bromine (1.82 mL, 35.4 mmol) dropwise at 60° C. The mixture was heated at 80° C. for 2 h and the solvent was removed under reduced pressure. Diethyl ether was added to the mixture to produce a precipitate. The solid was collected and dried to give 4-chlorobenzo[d]thiazol-2-amine (5.7 g, 79percent). MS m/z 185.9 [M+H]+. |
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