A 438079 - Moligand™, ≥98% , Antagonist of P2X7, CAS No.899507-36-9, Antagonist of P2X7

CAS: 899507-36-9 Cat. No.: A275665 Molecular Weight: 306.15 EC Number: 684-983-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-[[5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl]methyl]pyridinehydrochloride

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-[[5-(2, 3-Dichlorophenyl)-1H-tetrazol-1-yl]methyl]pyridinehydrochloride

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent, competitive P2X 7 receptor antagonist (pIC 50 = 6.5 nM). Shown to reduce pathological nociception.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2X7

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. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)C2=NN=NN2CC3=CN=CC=C3.Cl
• IUPAC Name: 3-[[5-(2,3-dichlorophenyl)tetrazol-1-yl]methyl]pyridine;hydrochloride
• InChIKey: MBTJFFMIPPMRGR-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2N5.ClH/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9;/h1-7H,8H2;1H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=NN=NN2CC3=CN=CC=C3.Cl
• Molecular Weight: 306.15
• Reaxy-Rn: 10603383
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10603383&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Dichlorobenzenes Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• External Descriptors: Not available

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)

P2RX7 Tchem P2X purinoceptor 7 (1 Activities)

Discover Target: P2RX7

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

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and in water to 5 mM
• Molecular Weight: 342.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 341 Da
• Monoisotopic Mass: 341 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 319.000
• 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

XLogP3