A 438079 hydrochloride - ≥95% , CAS No.899431-18-6

CAS: 899431-18-6 Cat. No.: A287568 Molecular Weight: 342.61 EC Number: 663-461-2

GRADE & PURITY ≥95%

Synonyms

AKOS012956608 | AC-32751 | F17857 | ZKB43118 | CCG-267952 | HY-15488A | BCP34027 | ZKB50736 | 3-(5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl pyridine hydrochloride | AKOS024457362 | 3-[[5-(2,3-DICHLOROPHENYL)-1H-TETRAZOL-1-YL]METHYL]PYRIDINE, HCL | A-4

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS012956608 | AC-32751 | F17857 | ZKB43118 | CCG-267952 | HY-15488A | BCP34027 | ZKB50736 | 3-(5-(2, 3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl pyridine hydrochloride | AKOS024457362 | 3-[[5-(2, 3-DICHLOROPHENYL)-1H-TETRAZOL-1-YL]METHYL]PYRIDINE, HCL | A-4

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Competitive P2X7receptor antagonist (pIC50= 6.9 for the inhibition of Ca2+influx in the human recombinant P2X7cell line). Devoid of activity at other P2 receptors (IC50>> 10μM). Possesses antinociceptive activity in models of neuropathic painin vivo. Inhi

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.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766647
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766647
• 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: 342.61
• 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 34.26, Max Conc. mM: 100
• Sensitivity: Moisture sensitive
• 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