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Atenolol Impurity 13

CAT: 1299-RM-A201413-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A201413-01Size:10 mg
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CAS Number
81346-71-6
Synonyms
2- (4- (3-amino-2-hydroxypropoxy) phenyl) acetamide
Molecular Formula
C11H16N2O3
Molecular Weight
224.26
Target Alternative Name
Atenolol
Product Name Synonym
2- (4- (3-amino-2-hydroxypropoxy) phenyl) acetamide

Chemical Information

Desisopropylatenolol

Atenolol-desisopropyl is a member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of ethanolamines, a monocarboxylic acid amide, a propanolamine, an aromatic ether and a primary amino compound.

CAS Number81346-71-6
PubChem CID14211540
IUPAC Name2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide
Molecular FormulaC11H16N2O3
Molecular Weight224.26
XLogP-1.2
Topological Polar Surface Area98.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count16
Formal Charge0
Complexity215
SMILES
C1=CC(=CC=C1CC(=O)N)OCC(CN)O
InChI
InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
InChIKey
UWMXVJVTKRSOPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Desisopropylatenolol
CAS: 81346-71-6
CID: 14211540
Formula: C11H16N2O3
MW: 224.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight224.26
XLogP3-1.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass224.11609238
Monoisotopic Mass224.11609238
Topological Polar Surface Area98.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity215
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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