1，10-Phenanthroline-4，7-dicarboxylic acid - ≥97% , CAS No.31301-31-2

CAS: 31301-31-2 Cat. No.: P726422 Peso molecular: 268.22 PubChem CID: 12011615

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=CN=C2C3=NC=CC(=C31)C(=O)O)C(=O)O
• IUPAC Name: 1,10-phenanthroline-4,7-dicarboxylic acid
• InChIKey: MBOIBXSDCWRKJR-UHFFFAOYSA-N
• INCHI: 1S/C14H8N2O4/c17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11/h1-6H,(H,17,18)(H,19,20)
• Isómeros SMILES: C1=CC2=C(C=CN=C2C3=NC=CC(=C31)C(=O)O)C(=O)O
• PubChem CID: 12011615
• Peso molecular: 268.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Phenanthrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Phenanthrolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrolines
• Alternative Parents: Quinoline carboxylic acids Pyridinecarboxylic acids Benzenoids Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,10-phenanthroline - Quinoline-4-carboxylic acid - Quinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene 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

Propiedades químicas y físicas

• Peso molecular: 268.220 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 268.048 Da
• Monoisotopic Mass: 268.048 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 376.000
• 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