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Metoprolol Acid

CAT: 0572-TRC-M338785-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M338785-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56392-14-4
Synonyms
2-[4-[(2RS)-2-Hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]acetic Acid; Atenolol Imp. G (EP); Atenolol Related Compound C; Atenolol Impurity G
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CC(C)NCC(O)COc1ccc(CC(=O)O)cc1
Molecular Formula
C14 H21 N O4
Molecular Weight
267.32
InChI
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
Additionnal Information
IUPAC name: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Metoprolol Acid

Atenolol acid is a monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a monocarboxylic acid, an aromatic ether, a secondary alcohol and a secondary amino compound.

CAS Number56392-14-4
PubChem CID62936
IUPAC Name2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid
Molecular FormulaC14H21NO4
Molecular Weight267.32
XLogP-1.5
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count19
Formal Charge0
Complexity262
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O
InChI
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKey
PUQIRTNPJRFRCZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Metoprolol Acid
CAS: 56392-14-4
CID: 62936
Formula: C14H21NO4
MW: 267.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight267.32
XLogP3-1.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass267.14705815
Monoisotopic Mass267.14705815
Topological Polar Surface Area78.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity262
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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