2591-17-5
| Name | D-LUCIFERIN |
| CAS | 2591-17-5 |
| EINECS(EC#) | 219-981-3 |
| Molecular Formula | C11H8N2O3S2 |
| MDL Number | MFCD00042929 |
| Molecular Weight | 280.32 |
| MOL File | 2591-17-5.mol |
Chemical Properties
| Appearance | off-white to light yellow powder |
| Melting point | 200-204 °C |
| alpha | D22 -36° (c = 1.2 in DMF) |
| Boiling point | 587.6±60.0 °C(Predicted) |
| density | 1.4916 (rough estimate) |
| refractive index | 1.5650 (estimate) |
| storage temp. | −20°C |
| solubility | DMF:30.0(Max Conc. mg/mL);107.02(Max Conc. mM) DMSO:35.33(Max Conc. mg/mL);126.05(Max Conc. mM) |
| form | Powder |
| pka | 8.31±0.40(Predicted) |
| color | Off-white to light yellow |
| biological source | synthetic |
| λmax | 360nm(H2O)(lit.) |
| Merck | 14,4086 |
| BRN | 30484 |
| InChI | InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1 |
| InChIKey | BJGNCJDXODQBOB-SSDOTTSWSA-N |
| SMILES | S1C[C@H](C(O)=O)N=C1C1=NC2=CC=C(O)C=C2S1 |
Safety Data
| Symbol(GHS) |  GHS07 |
| Signal word | Warning |
| Hazard statements | H315-H319-H335 |
| Precautionary statements | P261-P271-P280 |
| Hazard Codes | Xi |
| Risk Statements | |
| Safety Statements | |
| WGK Germany | 3 |
| F | 8-10 |
| HS Code | 29342000 |
| Storage Class | 11 - Combustible Solids |