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 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

References

1. Yiwen Cui, Yingying Sun, Hang Yu, Yahui Guo, Weirong Yao, Yunfei Xie, Fangwei Yang.  (2023)  Exploring the binding mechanism and adverse toxic effects of degradation metabolites of pyrethroid insecticides to human serum albumin: Multi-spectroscopy, calorimetric and molecular docking approaches.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:37479174] [10.1016/j.fct.2023.113951]

2. Jiali Gu, Yanxuan Ma, Zimu Li, Hongrui Liu, Qionghua Zhang.  (2023)  Probing the interaction of tert-butylhydroquinone and its β-cyclodextrin inclusion complex with bovine serum albumin.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2023.122249]

3. Pei Wang, Bohui Zhou, Ziye Liu, Yining Zhao, Robert Chunhua Zhao, Jinhui Peng, Juan Zhang.  (2023)  In situ analysis of immune checkpoint molecule on bladder cancer cell based on cellular interface supported cascade signal amplification mediated by CRISPR/Cas13a system.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2023.133784]

4. Wenxin Li, Shuji Chen, Xu Hong, Mengke Fang, Wansong Zong, Xiaokang Li, Jing Wang.  (2022)  The molecular interaction of three haloacetic acids with bovine serum albumin and the underlying mechanisms.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2022.120976]

5. Jieqing Feng, Qisheng Zhong, Ting Zhou.  (2022)  Online Pressure Change Focusing-Supercritical Fluid Selective Extraction Chromatography for Analyzing Chiral Drugs in Microliter-Scale Plasma Samples.  ANALYTICAL CHEMISTRY,      [PMID:36356211] [10.1021/acs.analchem.2c03892]

6. Zhen Wang, Zhe Wang, Xiaoyu Wang, Xin Lv, Hang Yin, Lili Jiang, Yangliu Xia, Wei Li, Wenli Li, Yong Liu.  (2022)  Potential food-drug interaction risk of thymoquinone with warfarin.  CHEMICO-BIOLOGICAL INTERACTIONS,      [PMID:35921950] [10.1016/j.cbi.2022.110070]

7. Meng-Ting Song, Wen-Zhu Wang, Yao Lu, Rui-Min Han, Leif H. Skibsted, Jian-Ping Zhang.  (2022)  Double-Site Binding and Anti-/Pro-oxidation of Luteolin on Bovine Serum Albumin Mediated by Copper(II) Coordination.  ACS Omega,      [PMID:35721975] [10.1021/acsomega.2c01226]

8. Yang Shirui, Zhang Wenxiang, Liu Zheyi, Zhai Ziyang, Hou Xudong, Wang Ping, Ge Guangbo, Wang Fangjun.  (2021)  Lysine reactivity profiling reveals molecular insights into human serum albumin–small-molecule drug interactions.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  413  (30): (7431-7440).  [PMID:34676431] [10.1007/s00216-021-03700-1]

9. Jiali Gu, Siyao Zheng, Xiyao Huang, Qian He, Ting Sun.  (2021)  Exploring the mode of binding between butylated hydroxyanisole with bovine serum albumin: Multispectroscopic and molecular docking study.  FOOD CHEMISTRY,      [PMID:33894572] [10.1016/j.foodchem.2021.129771]

10. Chunlei Zhu, Fengru Liu, Yunlong Wei, Fan Zhang, Ting Pan, Yingwang Ye, Yizhong Shen.  (2020)  Evaluating the potential risk by probing the site-selective binding of rutin-Pr(III) complex to human serum albumin.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:33340613] [10.1016/j.fct.2020.111927]

11. Hengjun Rao, Wei Qi, Rongxin Su, Zhimin He, Xin Peng.  (2020)  Mechanistic and conformational studies on the interaction of human serum albumin with rhodamine B by NMR, spectroscopic and molecular modeling methods.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2020.113889]

12. Hongjin Tang, Lin Huang, Dongsheng Zhao, Chunyong Sun, Ping Song.  (2020)  Interaction mechanism of flavonoids on bovine serum albumin: Insights from molecular property-binding affinity relationship.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:32480277] [10.1016/j.saa.2020.118519]

13. Yuhong Zhou, Qian Liang, Zhilun Zhang, Zhaodi Wang, Mingxian Huang.  (2020)  Chiral separations with crosslinked cellulose derivatives attached onto hybrid silica monolith particles via the thiol–ene click reaction.  Analytical Methods,  12  (21): (2727-2734).  [PMID:32930304] [10.1039/D0AY00772B]

14. Shufen Wu, Xiaochan Wang, Yuxin Bao, Chuanying Zhang, Huanhuan Liu, Zhenjing Li, Mianhua Chen, Changlu Wang, Qingbin Guo, Xin Peng.  (2020)  Molecular insight on the binding of monascin to bovine serum albumin (BSA) and its effect on antioxidant characteristics of monascin.  FOOD CHEMISTRY,      [PMID:31991257] [10.1016/j.foodchem.2020.126228]

15. Zhang Hua-xin, Liu E., Zhou Dan, Xia Qing-hua.  (2018)  Structural and Thermodynamic Investigation into the Protein-Binding Properties of a Natural Product Crytotanshinone.  JOURNAL OF SOLUTION CHEMISTRY,  47  (12): (2068-2081).  [PMID:] [10.1007/s10953-018-0834-9]

16. Xin Peng, Xiangchao Wang, Wei Qi, Rongxin Su, Zhimin He.  (2015)  Affinity of rosmarinic acid to human serum albumin and its effect on protein conformation stability.  FOOD CHEMISTRY,      [PMID:26304336] [10.1016/j.foodchem.2015.06.109]

17. Xin Peng, Xiangchao Wang, Wei Qi, Renliang Huang, Rongxin Su, Zhimin He.  (2015)  Deciphering the binding patterns and conformation changes upon the bovine serum albumin–rosmarinic acid complex.  Food & Function,  6  (8): (2712-2726).  [PMID:26146359] [10.1039/C5FO00597C]

18. Xin Peng, Wei Qi, Renliang Huang, Rongxin Su, Zhimin He.  (2015)  Elucidating the Influence of Gold Nanoparticles on the Binding of Salvianolic Acid B and Rosmarinic Acid to Bovine Serum Albumin.  PLoS One,  10  (4): (e0118274).  [PMID:25861047] [10.1371/journal.pone.0118274]

19. Peng Xin, Sun Yinhe, Qi Wei, Su Rongxin, He Zhimin.  (2014)  Study of the Interaction Between Coenzyme Q10 and Human Serum Albumin: Spectroscopic Approach.  JOURNAL OF SOLUTION CHEMISTRY,  43  (3): (585-607).  [PMID:] [10.1007/s10953-014-0146-7]

20. Li-Hong Su, Hai-Long Qian, Shu-Ting Xu, Cheng Yang, Zhenyu Wang, Xiu-Ping Yan.  (2025)  Designing flexible aliphatic linker based molecular imprinted covalent organic framework for rapid and selective extraction and detection of trace zearalenone.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40037192] [10.1016/j.jhazmat.2025.137778]

21. Xinluan Lv, Wenjin Li, Miao Zhang, Ruiyong Wang, Junbiao Chang.  (2024)  Investigation of steric hindrance effect on the interactions between four alkaloids and HSA by isothermal titration calorimetry and molecular docking.  JOURNAL OF MOLECULAR RECOGNITION,  37  (2): (e3075).  [PMID:38191989] [10.1002/jmr.3075]

22. Deng ShaoLin, Tan WenYuan, Xiong YaLin, Xie ZhiJin, Zhang Jing.  (2024)  Selective adsorption of zearalenone by a novel magnetic molecularly imprinted carbon nanomaterial.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  31  (21): (30484-30496).  [PMID:38607490] [10.1007/s11356-024-33249-2]

23. Meng Ji, Yanan Qiang, Si Li, Chunyuan Tian, Xuming Zhuang, Shengda Qi, Feng Luan.  (2024)  Study of the interaction between green Si quantum dots and bovine serum albumin via spectroscopic methods and its effects on antioxidant capacity and esterase activity.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:39709861] [10.1016/j.saa.2024.125633]

24. Fei Xu, YuQing Shen, ZhiQiang Pan, Xuan Zhou, Wei Gu, Jie Dong, Shaoping Yin, ShengJin Liu, Ming Xu, Baoduan Chen.  (2024)  The hemostatic molecular mechanism of Sanguisorbae Radix's pharmacological active components based on HSA: Spectroscopic investigations, molecular docking and dynamics simulation.  Heliyon,      [PMID:39296229] [10.1016/j.heliyon.2024.e37020]

25. Dai Xiaochan, Yang Xi, Feng Yifan, Wu Xinyuan, Ju Yahan, Zou Rong, Yuan Fei.  (2025)  The role of vitamin K and its antagonist in the process of ferroptosis-damaged RPE-mediated CNV.  Cell Death & Disease,  16  (1): (1-15).  [PMID:40108164] [10.1038/s41419-025-07497-0]

26. Xuewen Cai, Lu Zheng, Erdeng Du, Rui Ma, Jun Chen, Yao Wu, Jiayao Li, Xichen Wang, Mingguo Peng.  (2025)  Multispectral Analysis and Molecular Simulation of the Interactions Between Perfluorodecanoic Acid/Perfluorosebacic Acid and Human Serum Albumin.  JOURNAL OF MOLECULAR RECOGNITION,  38  (4): (e70008).  [PMID:40602794] [10.1002/jmr.70008]

27. Jiao Guan, Xin Yan, Yajing Zhao, Yinhe Sun, Xin Peng.  (2018)  Binding studies of triclocarban with bovine serum albumin: Insights from multi-spectroscopy and molecular modeling methods.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:29777928] [10.1016/j.saa.2018.04.070]

28. Jiawei Li, Cong Zhang, Xiaohui Wang, Jinjing Zhang, Hanwen Liu, Xu Wu.  (2025)  Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin.  MOLECULES,  30  (8): (1791).  [PMID:40333780] [10.3390/molecules30081791]

29. Qiuhao Xu, Yanxin Wang, Yingyu Zhu, Tan Wang, Yuan Rao, Xiaoping Gan, Yingcui Bu.  (2025)  Real-Time Monitoring of the Dynamics and Heterogeneity for Mitochondria and Nucleoli with a Superphotostable Fluorescent Probe by Fluorescence Lifetime Microscopy.  ACS Sensors,      [PMID:40827756] [10.1021/acssensors.5c01961]

30. Ran Duan, Hanlin Guo, Zhengxiong Peng, Xinyu Yu, Juping Yu, Hong Tian, Wei Liu.  (2025)  Unraveling the interaction mechanism between the genetic disease drug Ataluren and eukaryotic codon recognition factor 1/ human serum albumin through spectroscopic and nuclear magnetic resonance approaches.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:41308367] [10.1016/j.saa.2025.127240]