35920-39-9
| Name | NECA |
| CAS | 35920-39-9 |
| Molecular Formula | C12H16N6O4 |
| MDL Number | MFCD00069195 |
| Molecular Weight | 308.29 |
| MOL File | 35920-39-9.mol |
Chemical Properties
| Appearance | White Solid |
| Melting point | 229-231°C |
| density | 1.87±0.1 g/cm3(Predicted) |
| storage temp. | 2-8°C |
| solubility | 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.2 mg/mL Solutions may be stored for several days at 4?#x00b0;C. |
| form | powder |
| pka | 12.93±0.70(Predicted) |
| color | white |
| Water Solubility | 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.2mg/mL (Solutions may be stored for several days at 4 °C.) DMSO: 14mg/mL (Solutions may be stored for several days at 4 °C.) 0.1 M HCl: 3.4mg/mL (Solutions may be stored for several days at 4 °C.) H2O: insoluble ethanol: soluble (Solutions may be stored for several days at 4 °C.) |
| Stability: | Hygroscopic |
| InChI | InChI=1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/s3 |
| InChIKey | JADDQZYHOWSFJD-FLNNQWSLSA-N |
| SMILES | N1(C=NC2C(N)=NC=NC1=2)[C@H]1[C@H](O)[C@H](O)[C@@H](C(=O)NCC)O1 |&1:10,11,13,15,r| |
| CAS DataBase Reference | 35920-39-9 |
Safety Data
| Hazard Codes | T+ |
| Risk Statements | |
| Safety Statements | |
| RIDADR | UN 2811 6.1/PG 2 |
| WGK Germany | 3 |
| RTECS | VJ2232000 |
| HazardClass | 6.1(a) |
| PackingGroup | I |
| HS Code | 29349990 |