Sodium Isonicotinate - ≥98%(HPLC) , CAS No.16887-79-9

CAS: 16887-79-9 Cat. No.: S161415 Molecular Weight: 145.09 EC Number: 679-825-9 PubChem CID: 23662338

GRADE & PURITY ≥98%(HPLC)

Synonyms

Sodium 4-pyridinecarboxylate | Sodium isonicotinate | Sodium salt of isonicotinic acid | sodium;pyridine-4-carboxylate | Isonicotinic acid sodium | FT-0637453 | SCHEMBL5858849 | 4-Pyridinecarboxylicacid,sodium salt(1:1) | Pyridine-4-carboxylic Acid Sodium

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Sodium 4-pyridinecarboxylate | Sodium isonicotinate | Sodium salt of isonicotinic acid | sodium;pyridine-4-carboxylate | Isonicotinic acid sodium | FT-0637453 | SCHEMBL5858849 | 4-Pyridinecarboxylicacid, sodium salt(1:1) | Pyridine-4-carboxylic Acid Sodium

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504769462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769462
• Canonical Smiles: C1=CN=CC=C1C(=O)[O-].[Na+]
• IUPAC Name: sodium;pyridine-4-carboxylate
• InChIKey: PVXCGWNPDFFPOV-UHFFFAOYSA-M
• INCHI: 1S/C6H5NO2.Na/c8-6(9)5-1-3-7-4-2-5;/h1-4H,(H,8,9);/q;+1/p-1
• Isomeric SMILES: C1=CN=CC=C1C(=O)[O-].[Na+]
• RTECS: NS2100000
• PubChem CID: 23662338
• Molecular Weight: 145.09
• Reaxy-Rn: 4891394

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Heteroaromatic compounds Carboxylic acid salts Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic alkali metal salt - Organic nitrogen compound - Organic sodium salt - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: Soluble in water
• Sensitivity: Hygroscopic
• Molecular Weight: 145.090 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 145.014 Da
• Monoisotopic Mass: 145.014 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 112.000
• 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