Warfarin potassium , Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor, CAS No.2610-86-8, Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor

CAS: 2610-86-8 Cat. No.: W671165 Molecular Weight: 346.4 EC Number: 680-273-6

Synonyms

Warfarin potassium | rac-warfarin potassium | 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, potassium salt | Tox21_111637_1 | Athrombin-K | SCHEMBL36363 | CAS-2610-86-8 | potassium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate | racemic

Storage

Room temperature

Specifications

Synonyms

Warfarin potassium | rac-warfarin potassium | 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, potassium salt | Tox21_111637_1 | Athrombin-K | SCHEMBL36363 | CAS-2610-86-8 | potassium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate | racemic

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor

Names and Identifiers

• Canonical Smiles: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]
• IUPAC Name: potassium;2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate
• InChIKey: WSHYKIAQCMIPTB-UHFFFAOYSA-M
• INCHI: 1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
• Isomeric SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]
• Molecular Weight: 346.4
• Reaxy-Rn: 4222859
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4222859&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactones Ketones Oxacyclic compounds Organic potassium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Ketone - Lactone - Organic alkali metal salt - Oxacycle - Organoheterocyclic compound - Organic potassium salt - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 346.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 346.061 Da
• Monoisotopic Mass: 346.061 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 507.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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