Gestrinone
- Product NameGestrinone
- CAS16320-04-0
- MFC21H24O2
- MW308.41
- EINECS685-143-2
- MOL File16320-04-0.mol
Chemical Properties
| Melting point | 150-152°C |
| alpha | D20 +84.6° (c = 0.41 in methanol) |
| Boiling point | 388.8°C (rough estimate) |
| Density | 1.1040 (rough estimate) |
| refractive index | 1.4900 (estimate) |
| storage temp. | -20°C Freezer |
| solubility | DMF:20.0(Max Conc. mg/mL);64.85(Max Conc. mM) DMSO:35.0(Max Conc. mg/mL);113.48(Max Conc. mM) Ethanol:20.0(Max Conc. mg/mL);64.85(Max Conc. mM) Ethanol:PBS (pH 7.2) (1:5):0.25(Max Conc. mg/mL);81.06(Max Conc. mM) Water:1.0(Max Conc. mg/mL);3.24(Max Conc. mM) |
| form | A crystalline solid |
| pka | 12.76±0.40(Predicted) |
| color | Off-white to light yellow |
| optical activity | [α]/D +81 to +88°, c =0.4 in ethanol |
| Merck | 14,4415 |
| Stability | Hygroscopic |
| InChI | InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 |
| InChIKey | BJJXHLWLUDYTGC-ANULTFPQSA-N |
| SMILES | C1C2C(CC[C@]3([H])C=2C=C[C@@]2(CC)[C@@]3([H])CC[C@]2(C#C)O)=CC(=O)C1 |
| CAS DataBase Reference | 16320-04-0(CAS DataBase Reference) |
Safety Information
| WGK Germany | WGK 3 |
| RTECS | JF7964000 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Repr. 2 |
| Toxicity | mouse,LDLo,intraperitoneal,1gm/kg (1000mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDBEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)GASTROINTESTINAL: OTHER CHANGES,Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 16, Pg. 701, 1988. |
