CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 96 °C |
| Solubility | 61.7 mg/L (at 25 °C) |
| LogP | 3.48 |
| Ionization Efficiency | Positive |
| Caco2 Permeability | -4.58 |
| Dissociation Constants | 9.53 |
| Collision Cross Section | 162.7 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 2142 2136 2136 2111 2155 2152 2133 2138 2139 2141 2141 2150 2131.9 2157 |
| Chemical Classes | Other Uses -> Pharmaceuticals |
COMPUTED DESCRIPTORS
| Molecular Weight | 259.34 g/mol |
|---|---|
| XLogP3 | 3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 259.157228913 g/mol |
| Monoisotopic Mass | 259.157228913 g/mol |
| Topological Polar Surface Area | 41.5 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 257 |
| 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
Propranolol is a propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. It has a role as a beta-adrenergic antagonist, an anxiolytic drug, an anti-arrhythmia drug, a vasodilator agent, an antihypertensive agent, a xenobiotic, an environmental contaminant and a human blood serum metabolite. It is a secondary amine, a propanolamine and a member of naphthalenes. It is functionally related to a 1-naphthol.