29122-68-7
Product Name:
Atenolol
Formula:
C14H22N2O3
Synonyms:
(±)-4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetamide;4-[2′-Hydroxy-3′-(isopropylamino)propoxy]phenylacetamide;Atenolol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | White, crystalline powder |
| Melting Point | 158-160 |
| Solubility | >40 [ug/mL] (The mean of the results at pH 7.4) |
| LogP | 0.16 |
| Ionization Efficiency | Positive |
| Caco2 Permeability | -6.44 |
| Dissociation Constants | 9.58 |
| Collision Cross Section | 159.5 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Other Experimental Properties | Dipole moment 5.71 D @ 20 °C in propionic acid |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H225:Flammable liquids H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P337+P313:IF eye irritation persists: Get medical advice/attention. P403+P235:Store in a well-ventilated place. Keep cool. |
COMPUTED DESCRIPTORS
| Molecular Weight | 266.34 g/mol |
|---|---|
| XLogP3 | 0.2 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Exact Mass | 266.16304257 g/mol |
| Monoisotopic Mass | 266.16304257 g/mol |
| Topological Polar Surface Area | 84.6 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 263 |
| 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
Atenolol is an ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent, a sympatholytic agent, a xenobiotic and an environmental contaminant. It is a member of ethanolamines, a monocarboxylic acid amide and a propanolamine.