Phenylbutazone - Moligand™, ≥98%(HPLC) , Inhibitor of COX-1;Inhibitor of COX-2, CAS No.50-33-9, Inhibitor of COX-1;Inhibitor of COX-2

CAS: 50-33-9 Cat. No.: P129990 Peso molecular: 308.37 Beilstein Registry Number: 24(5)5,400 Número EC: 200-029-0

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

Lingel | Butalidon | Butidiona | Diozol | Fenylbutazon | Tevcodyne | Artrizin | Buta phen | Fenibutol | Pyrabutol | Nadazone | Anerval | Butapirazol | Fenartil | Reupolar | Butazona | Butacompren | Butartrina | Praecirheumin | Alindor | Butagesic | Nadozo

Storage

Room temperature

Shipped In

Normal

Descripción general

Phenylbutazone is used as a non-steroidal anti-inflammatory agent for the treatment of chronic pain, including the symptoms of arthritis.
An inhibitor of Cox.

Specifications

Sinónimos

Lingel | Butalidon | Butidiona | Diozol | Fenylbutazon | Tevcodyne | Artrizin | Buta phen | Fenibutol | Pyrabutol | Nadazone | Anerval | Butapirazol | Fenartil | Reupolar | Butazona | Butacompren | Butartrina | Praecirheumin | Alindor | Butagesic | Nadozo

Especificaciones y pureza

Moligand™, ≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Phenylbutazone is a compound of research interest as an anti-inflammatory and anti-proliferative agent. Several studies have investigated Phenylbutazone as an anti-inflammatory agent and its role in mediating prostaglandin synthesis. Phenylbutazone may be

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of COX-1;Inhibitor of COX-2

Nota

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.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488179856
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179856
• Sonrisas canónicas: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 4-butyl-1,2-diphenylpyrazolidine-3,5-dione
• InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
• Isómeros SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
• WGK Alemania: 3
• RTECS: UQ8225000
• Número ONU: 2811
• Grupo de embalaje: I
• Peso molecular: 308.37
• Beilstein: 24(5)5,400
• Reaxy-Rn: 290080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=290080&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Pyrazolidinones 1,3-dicarbonyl compounds Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrazolidinone - 1,3-dicarbonyl compound - Pyrazolidine - Carboxylic acid hydrazide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: pyrazolidines

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

Objetivos asociados (humanos)

NAPRT Tchem Nicotinate phosphoribosyltransferase (2 Activities)

Discover Target: NAPRT

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

PTGS1 Tclin Prostaglandin G/H synthase 1 (1 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Prostaglandin G/H synthase 2 (1 Activities)

Discover Target: PTGS2

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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (1 mg/ml at 25 °C), ethanol (62 mg/ml at 25 °C), methanol, DMSO (62 mg/ml at 25 °C), and DMF (25 mg/ml).
• Punto de fusión (°C): 106 °C
• Peso molecular: 308.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 308.152 Da
• Monoisotopic Mass: 308.152 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 389.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Wen Li, Yuzhu Fan, Chaoqun Yan, Yan Du, Tingting Liang, Chunqiang Wang, Liwei Wang, Lingling Han, Qingshan Li, Taigang Liang.  (2022)  Triptolide and methotrexate binding competitively to bovine serum albumin: A study of spectroscopic experiments, molecular docking, and molecular dynamic simulation.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2022.120300]

2. Fangwei Yang, Cheng Wang, Hang Yu, Yahui Guo, Yuliang Cheng, Weirong Yao, Yunfei Xie.  (2022)  Establishment of the thin-layer chromatography-surface-enhanced Raman spectroscopy and chemometrics method for simultaneous identification of eleven illegal drugs in anti-rheumatic health food.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2022.101842]

3. Wencheng Zhong, Xiaojian Yan, Shaohua Qu, Li Shang.  (2022)  Site-specific fabrication of gold nanocluster-based fluorescence photoswitch enabled by the dual roles of albumin proteins.  Aggregate,  4  (1): (e245).  [PMID:] [10.1002/agt2.245]

4. Fang Huang, Fei Pan, Li Wang, Zhang Xiao, Jinzhao He, Mei Yan, Jia Wang, Weidong Qiu, Mingxue Liu, Haiqing Dong.  (2021)  The interaction between citronellol and bovine serum albumin: Spectroscopic, computational and thermal imaging studies.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2021.131986]

5. 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]

6. Yue Wang, Wenchang Zhao, Ruixia Gao, Sameer Hussain, Yi Hao, Jiahao Tian, Shihui Chen, Yunhao Feng, Yubo Zhao, Yuyao Qu.  (2021)  Preparation of lightweight daisy-like magnetic molecularly imprinted polymers via etching synergized template immobilization for enhanced rapid detection of trace 17β-estradiol.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:34592596] [10.1016/j.jhazmat.2021.127216]

7. Tingting Guo, Xiaojuan Wang, Yang Shu, Jianhua Wang.  (2021)  Effects of alkyl side-chain length on binding with bovine serum albumin, cytotoxicity, and antibacterial properties of 1-alkyl-3-methylimidazolium dicyanamide ionic liquids.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2021.116835]

8. Hui Lv, Juanjuan Wang, Mingying Wang, Li Shen, Ling Xiao, Taijie Chen, Tingzhe Sun, Wenjuan Li, Liangliang Zhu, Xiaoke Zhang.  (2021)  Potent inhibition of tributyltin (TBT) and triphenyltin (TPT) against multiple UDP-glucuronosyltransferases (UGT): A new potential mechanism underlying endocrine disrupting actions.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:33549631] [10.1016/j.fct.2021.112039]

9. Xiangyu Cao, Zhijun Yang, Yonglin He, Ying Xia, Yin He, Jianli Liu.  (2019)  Multispectroscopic exploration and molecular docking analysis on interaction of eriocitrin with bovine serum albumin.  JOURNAL OF MOLECULAR RECOGNITION,  32  (7): (e2779).  [PMID:30701606] [10.1002/jmr.2779]

10. Miao Qin, Tianxiang Yin, Weiguo Shen.  (2016)  The Interaction Between Crystal Violet and Bovine Serum Albumin: Spectroscopic and Molecular Docking Investigations.  JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY,      [PMID:] [10.1080/01932691.2015.1073597]

11. Miao Qin, Tianxiang Yin, Shuzhen Wang, Weiguo Shen.  (2015)  Spectroscopic Investigation on the Interactions between Cationic Surfactants and Bovine Serum Albumin.  JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY,      [PMID:] [10.1080/01932691.2014.973031]

12. Ming Li, Hua Sun, Jin-Ling Song, Xing Sun, Wei Li.  (2025)  Identification of human UDP-glucuronosyltransferases involved in I3,II8-biapigenin glucuronidation in Vitro.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:39923326] [10.1016/j.jpba.2025.116735]

13. Honglong Zhang, Zhenyu Shi, Jun Ma, Fuyi Cui, Jing Zhang, Timothy J. Strathmann.  (2022)  Abatement of Organic Contaminants by Mn(VII)/TEMPOs: Effects of TEMPOs Structure, Organic Contaminant Speciation, and Active Oxidizing Species.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:35748905] [10.1021/acs.est.2c02098]