Chemical Properties
| Melting point | 153-154 °C |
| Boiling point | 527.2±60.0 °C(Predicted) |
| Density | 1.46±0.1 g/cm3(Predicted) |
| storage temp. | -10 to -25°C |
| solubility | DMF: 15mg/mL; DMSO: 15mg/mL; DMSO:PBS (pH 7.2) (1:3): 0.25mg/mL |
| form | A crystalline solid |
| pka | 1.99±0.40(Predicted) |
| InChI | InChI=1S/C16H13ClN4S/c1-2-10-7-12-15(11-5-3-4-6-13(11)17)18-8-14-20-19-9-21(14)16(12)22-10/h3-7,9H,2,8H2,1H3 |
| InChIKey | NQSSWDKQLVBUQN-UHFFFAOYSA-N |
| SMILES | N12C=NN=C1CN=C(C1=CC=CC=C1Cl)C1C=C(CC)SC=12 |
Safety Information
| WGK Germany | WGK 2 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Acute Tox. 4 Dermal Acute Tox. 4 Inhalation Acute Tox. 4 Oral Eye Irrit. 2 Flam. Liq. 2 |