CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | White to off-white crystalline solid |
| Melting Point | 147-149 |
| Solubility | 14100 mg/L |
| Vapor Pressure | 8.9X10-9 mm Hg at 25 °C /Estimated/ |
| LogP | 1.4 |
| LogS | -1.22 |
| Henry's Law Constant | Henry's Law constant = 6.4X10-16 atm-cu m/mole at 25 °C /Estimated/ |
| Optical Rotation | MW: 275.58. Crystallized as the monohydrate; changes crystalline form at 175 °C; decopmoses 188-195 °C. Specific optical rotation: -32.2 deg @ 20 °C/D (c = 0.1 in water) /(R)-form hydrochloride/ |
| Dissociation Constants | 10.3 |
| Collision Cross Section | 160 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Other Experimental Properties | MW: 576/71. White crystalline powder. Soluble in water; slightly soluble in ethanol. /Sulfate/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 239.31 g/mol |
|---|---|
| XLogP3 | 0.3 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 239.15214353 g/mol |
| Monoisotopic Mass | 239.15214353 g/mol |
| Topological Polar Surface Area | 72.7 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 227 |
| 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
Albuterol is a member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent, a beta-adrenergic agonist, an environmental contaminant and a xenobiotic. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols.