Physicochemical Properties
| Molecular Formula | C20H22N2O2 |
| Molecular Weight | 322.40088 |
| Exact Mass | 322.168 |
| CAS # | 3911-19-1 |
| PubChem CID | 101297641 |
| Appearance | Light yellow to yellow solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 522.1±50.0 °C at 760 mmHg |
| Melting Point | 322℃ |
| Flash Point | 269.6±30.1 °C |
| Vapour Pressure | 0.0±1.4 mmHg at 25°C |
| Index of Refraction | 1.722 |
| LogP | 2.05 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 24 |
| Complexity | 660 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | C/C=C/1\CN2[C@H]3CC45[C@H](C2C[C@@H]1[C@@H]3C4=O)N(C6=C5C=CC=C6O)C |
| InChi Key | VVLPFXAEVKKWTK-JTJLKIRNSA-N |
| InChi Code | InChI=1S/C20H22N2O2/c1-3-10-9-22-13-7-11(10)16-14(22)8-20(19(16)24)12-5-4-6-15(23)17(12)21(2)18(13)20/h3-6,11,13-14,16,18,23H,7-9H2,1-2H3/b10-3+/t11-,13?,14-,16-,18-,20?/m0/s1 |
| Chemical Name | (9R,12R,13Z,16S,17S)-13-ethylidene-6-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-one |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| References |
[1]. Na-demethyl-purpeline and Na-demethyl-dihydropurpeline, new alkaloids from Rauwolfia cumminsii Stapf. Experientia. 1977;33(10):1268. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~20 mg/mL (~62.03 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2 mg/mL (6.20 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1017 mL | 15.5087 mL | 31.0174 mL | |
| 5 mM | 0.6203 mL | 3.1017 mL | 6.2035 mL | |
| 10 mM | 0.3102 mL | 1.5509 mL | 3.1017 mL |