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CAS No. : | 1457-93-8 | MDL No. : | MFCD00173945 |
Formula : | C7H6N2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XDQJAYFCPRWDOL-UHFFFAOYSA-N |
M.W : | 150.20 | Pubchem ID : | 2781249 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.38 |
TPSA : | 54.02 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) : | -5.68 cm/s |
Log Po/w (iLOGP) : | 1.98 |
Log Po/w (XLOGP3) : | 2.16 |
Log Po/w (WLOGP) : | 2.0 |
Log Po/w (MLOGP) : | 0.98 |
Log Po/w (SILICOS-IT) : | 3.15 |
Consensus Log Po/w : | 2.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.8 |
Solubility : | 0.239 mg/ml ; 0.00159 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.93 |
Solubility : | 0.178 mg/ml ; 0.00118 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.97 |
Solubility : | 0.162 mg/ml ; 0.00108 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
82% | With thionyl chloride; trimethylamine In dichloromethane for 5 h; Reflux | (1) To a 250 mL three-neck flask were added commercial 4-methylbenzene-1,2-diamine (3.75 g, 0.03 mol), 60 mL of CH2Cl2 and, trimethylamine (13.14 g, 0.13 mol). The solution was stirred until total dissolution of the diamine. Sulfurous dichloride (11.47 g, 0.10 mol) was added dropwise very slowly and the mixture refluxed for 5 h. After quenching the reaction with 1 mol/L sodium hydroxide solution, the solvent was extracted three times with dichloromethane (30 mL) and removed by rotary evaporation. The residue was purified by silica gel column chromatography using pure petroleum ether as eluant to collect a brown needle solid, yield 3.69 g (82percent). Mp 33-34 °C; 1H NMR (CDCl3, 400 MHz, TMS): δ 7.88 (d, 1H, J=9 Hz), 7.76 (s, 1H), 7.43 (d, 1H, J=9 Hz), 2.55 (s, 3H); 13C NMR (CDCl3, 100 MHz, TMS): δ 155.31, 153.54, 139.94, 132.41, 120.66, 119.76, 21.91; EIMS [M+] Calcd 150.0252, Found 150.0251. |
82% | With thionyl chloride In dichloromethane for 5 h; Inert atmosphere; Reflux | To a 250 mL three-neck flask were added commercial 4- methylbenzene-1,2-diamine (3.75 g, 0.03 mol), 60 mL of CH2Cl2 and, trimethylamine (13.14 g, 0.13 mol). The solution was stirred until total dissolution of the diamine Sulfurous dichloride (11.47 g, 0.10 mol) was added dropwise very slowly and the mixture refluxed for 5 h. After quenching the reaction with 1 mol/L sodium hydroxide solution, the solvent was extracted 3 times with dichloromethane (30 mL) and removed by rotary evaporation. The residue was purified by silica gel column chromatography using pure petroleum ether as eluant to collect a brown needle solid, yield 3.69 g (82percent). m.p. 33e34 C; 1 H NMR (CDCl3, 400 MHz, TMS): d 7.88 (d, 1H, J 9 Hz), 7.76 (s, 1H), 7.43 (d, 1H, J 9 Hz), 2.55 (s, 3H); 13C NMR (CDCl3, 100 MHz, TMS): d 155.31, 153.54, 139.94, 132.41, 120.66, 119.76, 21.91; EI-MS [M] Calcd. 150.0252, Found 150.0251. |
33% | With thionyl chloride; triethylamine In benzene at 0℃; for 3 h; Reflux | Compound 22 (4.8 g, 0.04 mol) was dissolved in the solution of benzene (150 mL) and TEA (20 mL). To this mixture was added thionyl chloride (30 mL) at 0 °C and heated to reflux for 3 h. When cooled to room temperature, the mixture was washed with water (100 mL), saturated sodium bicarbonate solution (100 mL) and brine (100 mL), dried with MgSO4 to obtain the crude product, which was purified by column chromatography on silica gel, eluting with ethyl acetate/petroleum (1:8) to afford product 23 (2 g, 33percent) as colorless granular crystal. Mp: 32-33 °C (lit. |
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