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5-Hydroxypropafenone

5-Hydroxypropafenone

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

1 BioAnalytical Methods

1 BioAnalytical Methods

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Also known as: 86384-10-3, 5-hydroxy propafenone, Gpv-129, 7ac8bf38np, Chembl1264, 1-[5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one

Molecular Formula

C₂₁H₂₇NO₄

Molecular Weight

357.4 g/mol

InChI Key

LUTWDNUXHDYZRA-UHFFFAOYSA-N

FDA UNII

7AC8BF38NP

1 2D Structure

5-Hydroxypropafenone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one

2.1.2 InChI

InChI=1S/C21H27NO4/c1-2-12-22-14-18(24)15-26-21-11-9-17(23)13-19(21)20(25)10-8-16-6-4-3-5-7-16/h3-7,9,11,13,18,22-24H,2,8,10,12,14-15H2,1H3

2.1.3 InChI Key

LUTWDNUXHDYZRA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCNCC(COC1=C(C=C(C=C1)O)C(=O)CCC2=CC=CC=C2)O

2.2 Other Identifiers

2.2.1 UNII

7AC8BF38NP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 86384-10-3

2. 5-hydroxy Propafenone

3. Gpv-129

4. 7ac8bf38np

5. Chembl1264

6. 1-[5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one

7. 1-propanone, 1-(5-hydroxy-2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-

8. Unii-7ac8bf38np

9. 1-(5-hydroxy-2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one

10. 1-{5-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

11. 1-(5-hydroxy-2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone

12. Schembl2739132

13. Chebi:171897

14. Dtxsid701006775

15. Bdbm50134995

16. Akos000277050

17. Q27266815

18. 1-[5-hydroxy-2-(2-hydroxy-3-propylamino-propoxy)-phenyl]-3-phenyl-propan-1-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₇NO₄
Molecular Weight	357.4 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	357.19400834 g/mol
Monoisotopic Mass	357.19400834 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	398
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Arrhythmia Agents

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade. (See all compounds classified as Anti-Arrhythmia Agents.)

Adrenergic beta-Antagonists

Drugs that bind to but do not activate beta-adrenergic receptors thereby blocking the actions of beta-adrenergic agonists. Adrenergic beta-antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches, and anxiety. (See all compounds classified as Adrenergic beta-Antagonists.)

4.2 Metabolism/Metabolites

5-Hydroxypropafenone is a known human metabolite of Propafenone.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560