Brequinar sodium - ≥98% CAS No(96201-88-6) by Aladdin Scientific

Skip to the beginning of the images gallery

AVAILABLE TO ORDER

GRADE & PURITY ≥98%

Synonyms

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

Overview

A quinolinecarboxylic acid derivative with immunosuppressive and anti-neoplastic properties. Inhibits pyrimidine synthesis by blocking the activity of mammalian mitochondrial dihydroorotate dehydrogenase (DHODH; IC50 = 12 nM). Does not affect DHODH in non-mammalian species. Also reported to inhibit glycosylation of adhesion molecules. Potentiates the sensitivity of U1690 small cell lung cancer cells to TRAIL-induced apoptosis and synergistically enhances the anti-tumor effects of doxorubicin ( ~100 µM).

Specifications

Synonyms

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent and selective dihydroorotate dehydrogenase (DHODH) inhibitor (IC50= ~20 nM). Causes depletion of pyrimidine nucleotides. Exhibits minimal inhibition against a panel of >400 kinases. Triggers differentiation of AML cell lines (ED50= ~ 1 μM. Note uri

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

Canonical Smiles	CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)C(=O)[O-].[Na+]
IUPAC Name	sodium;6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
InChIKey	PZOHOALJQOFNTB-UHFFFAOYSA-M
INCHI	1S/C23H15F2NO2.Na/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;/h2-12H,1H3,(H,27,28);/q;+1/p-1
Isomeric SMILES	CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)C(=O)[O-].[Na+]
Molecular Weight	397.35
Reaxy-Rn	6466194
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6466194&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Quinolines and derivatives
    - Subclass Phenylquinolines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Phenylquinolines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylquinolines
Alternative Parents	Quinoline carboxylic acids Phenylpyridines Biphenyls and derivatives Haloquinolines Pyridinecarboxylic acids Fluorobenzenes Methylpyridines Aryl fluorides Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Carboxylic acids Organic metal halides Organic sodium salts Organic zwitterions Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylquinoline - Quinoline-4-carboxylic acid - Biphenyl - 2-phenylpyridine - Haloquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Methylpyridine - Monocyclic benzene moiety - Benzenoid - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxylic acid salt - Azacycle - Organic metal halide - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic zwitterion - Organonitrogen compound - Organic sodium salt - Organooxygen compound - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
External Descriptors	Not available
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

3D Structure

Associated Targets(Human)

DHODH Tclin Dihydroorotate dehydrogenase (quinone), mitochondrial (6 Activities)

Discover Target: DHODH

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

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A-375 (9258 Activities)

Lot Number	Certificate Type	Date	Item
G2108099	Certificate of Analysis	Apr 07, 2024	B287474
G2108100	Certificate of Analysis	Apr 07, 2024	B287474
G2108101	Certificate of Analysis	Apr 07, 2024	B287474

Solubility	Solvent:water, Max Conc. mg/mL: 39.73, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 39.73, Max Conc. mM: 100
Molecular Weight	397.300 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	397.089 Da
Monoisotopic Mass	397.089 Da
Topological Polar Surface Area	53.000 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	557.000
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	2

Overview

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

Customer Reviews