[4，4'-Bipyridine]-2，2'-dicarboxylicacid - ≥97% , CAS No.85531-49-3

CAS: 85531-49-3 Cat. No.: B770974 Molecular Weight: 244.2 PubChem CID: 12172186

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN=C(C=C1C2=CC(=NC=C2)C(=O)O)C(=O)O
• IUPAC Name: 4-(2-carboxypyridin-4-yl)pyridine-2-carboxylic acid
• InChIKey: XHVUFVVPMVIQEY-UHFFFAOYSA-N
• INCHI: 1S/C12H8N2O4/c15-11(16)9-5-7(1-3-13-9)8-2-4-14-10(6-8)12(17)18/h1-6H,(H,15,16)(H,17,18)
• Isomeric SMILES: C1=CN=C(C=C1C2=CC(=NC=C2)C(=O)O)C(=O)O
• PubChem CID: 12172186
• Molecular Weight: 244.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Pyridinecarboxylic acids Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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: 244.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 244.048 Da
• Monoisotopic Mass: 244.048 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 302.000
• 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: 1