CHEMICAL AND PHYSICAL PROPERTIES
| Melting Point | 227-229 |
|---|---|
| Dissociation Constants | pKa1 = -9.13 (keto); pKa21 = -1.24 (imine); pKa3 = 10.06 (secondary amine) |
| Kovats Retention Index | 2820 2828.2 2830 |
| Other Experimental Properties | Crystals, two different modifications, MP 227-239 °C and 237-239 °C /Fenethylline hydrochloride/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 341.4 g/mol |
|---|---|
| XLogP3 | 1.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 341.18517499 g/mol |
| Monoisotopic Mass | 341.18517499 g/mol |
| Topological Polar Surface Area | 70.5 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 494 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Fenetylline is an oxopurine.