HuagongsheHuagongshe Chemistry Print Report · For research reference only
ethyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
ethyl 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate · 2(1H)-Isoquinolinecarboxylic acid, 6-amino-5,7,7-tricyano-8-(2-fluoro-5-methoxyphenyl)-3,7,8,8a-tetrahydro-, ethyl ester, (8R,8aR)-
Identifiers & Physical Properties
| CAS No. | 459155-69-2 |
|---|---|
| Molecular formula | C22H20FN5O3 |
| Average molar mass | 421.4 g/mol |
| Monoisotopic mass | 421.15501768 g/mol |
| SMILES | CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(OC)ccc3F)[C@H]2C1 |
| InChIKey | MEGWETPXOPIUCM-PKOBYXMFSA-N |
| PubChem CID | 1086099 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 136 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 8 |
| Rotatable bonds | 4 |
| Heavy atoms | 31 |
| Formal charge | 0 |
| Complexity | 945 |
| Boiling point | 705.3±60.0 °C(Predicted) |
| Density | 1.37±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 3.21±0.60(Predicted) |