GJ103 sodium salt , CAS No.1459687-96-7

CAS: 1459687-96-7 Cat. No.: G412427 Molecular Weight: 364.4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

GJ103 sodium salt is an active analog of GJ072 (a read-through compound).

Specifications

Biochemical and Physiological Mechanisms

GJ103 sodium salt is an active analog of GJ072 (a read-through compound).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)N2C(=NN=C2SCC(=O)[O-])C3=CC=CC=N3.[Na+]
• IUPAC Name: sodium;2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
• InChIKey: PTFQBXAUOWUATD-UHFFFAOYSA-M
• INCHI: 1S/C16H14N4O3S.Na/c1-23-12-6-4-5-11(9-12)20-15(13-7-2-3-8-17-13)18-19-16(20)24-10-14(21)22;/h2-9H,10H2,1H3,(H,21,22);/q;+1/p-1
• Isomeric SMILES: COC1=CC=CC(=C1)N2C(=NN=C2SCC(=O)[O-])C3=CC=CC=N3.[Na+]
• Molecular Weight: 364.4
• Reaxy-Rn: 23974512
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23974512&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Phenyl-1,2,4-triazoles Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Alkylarylthioethers Heteroaromatic compounds Carboxylic acid salts Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic sodium salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Pyridyl-1,2,4-triazole - Phenyltriazole - Methoxyaniline - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Triazole - 1,2,4-triazole - Azole - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic alkali metal salt - Thioether - Sulfenyl compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Organic sodium salt - Organic salt - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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

• Molecular Weight: 364.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 364.061 Da
• Monoisotopic Mass: 364.061 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 434.000
• 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