HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Amino-2-(3-bromo-phenyl)-hexanoic acid methyl ester
2-AMINO-2-(3-BROMO-PHENYL)-HEXANOIC ACID METHYL ESTER · Benzeneacetic acid, α-amino-3-bromo-α-butyl-, methyl ester
Identifiers & Physical Properties
| CAS No. | 1131594-77-8 |
|---|---|
| Molecular formula | C13H18BrNO2 |
| Average molar mass | 300.19 g/mol |
| Monoisotopic mass | 299.05209 g/mol |
| SMILES | CCCCC(N)(C(=O)OC)c1cccc(Br)c1 |
| InChIKey | TWKJCVKXJNXQAT-UHFFFAOYSA-N |
| PubChem CID | 45072260 |
Chemical & Physical Properties
| XLogP | 3.2 |
|---|---|
| Topological polar surface area | 52.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 6 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 260 |
| Boiling point | 342.6±27.0 °C(Predicted) |
| Density | 1.310±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 6.67±0.10(Predicted) |