Warfarin - Moligand™, ≥98% , Inhibitor of vitamin K epoxide reductase complex subunit 1, CAS No.81-81-2, Inhibitor of vitamin K epoxide reductase complex subunit 1

CAS: 81-81-2 Cat. No.: W274626 Formula: C₁₉H₁₆O₄ Molecular Weight: 308.33 EC Number: 201-377-6 PubChem CID: 54678486

GRADE & PURITY Moligand™, ≥98%

Synonyms

Maveran | Rat and mice bait | Warfarat | Warfarin plus | BRN 1293536 | A820 | Coumafene | Twin light rat away | Zoocoumarin [Netherlands and USSR] | Dicusat E | Warfarine | warfarin | Place-pax | Warfarina [INN-Spanish] | Warfarine [INN-French] | Warfarin

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Synonyms

Maveran | Rat and mice bait | Warfarat | Warfarin plus | BRN 1293536 | A820 | Coumafene | Twin light rat away | Zoocoumarin [Netherlands and USSR] | Dicusat E | Warfarine | warfarin | Place-pax | Warfarina [INN-Spanish] | Warfarine [INN-French] | Warfarin

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Vitamin K epoxide reductase inhibitor. Synthetic derivative of coumarin. Inhibitor of CYP 2C9 when probed with diclofenac (IC 50 = 21 μM). Anticoagulant effects. Active in vivo and in vitro .

Source

Synthetic

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of vitamin K epoxide reductase complex subunit 1

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

Pubchem Sid

488201689

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201689

Canonical Smiles

CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

IUPAC Name

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

InChIKey

PJVWKTKQMONHTI-UHFFFAOYSA-N

INCHI

1S/C19H16O4/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

Isomeric SMILES

CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

PubChem CID

54678486

UN Number

3027

Packing Group

I

Molecular Weight

308.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactones Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• External Descriptors: Coumarin rodenticides

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

Associated Targets(Human)

VKORC1 Tclin Vitamin K epoxide reductase complex subunit 1 (2 Activities)

Discover Target: VKORC1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Soluble in ethanol and DMSO
• Melt Point(°C): 162-164 °C
• Molecular Weight: 308.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 308.105 Da
• Monoisotopic Mass: 308.105 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 501.000
• 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: 1