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 Molecular Weight: 308.37 Beilstein Registry Number: 24(5)5,400 EC Number: 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

Overview

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

Synonyms

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

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of COX-1;Inhibitor of COX-2

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%(HPLC)

Names and Identifiers

• Pubchem Sid: 488179856
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179856
• Canonical Smiles: 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
• Isomeric SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
• WGK Germany: 3
• RTECS: UQ8225000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 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
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: 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).
• Melt Point(°C): 106 °C
• Molecular Weight: 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

References

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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]

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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]

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