1，10-phenanthroline-2-carboxylic acid - ≥98% , CAS No.1891-17-4

CAS: 1891-17-4 Cat. No.: P695350 PubChem CID: 99561

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C3=C(C=C2)C=CC(=N3)C(=O)O)N=C1
• IUPAC Name: 1,10-phenanthroline-2-carboxylic acid
• InChIKey: MTAHTDBOMUECCQ-UHFFFAOYSA-N
• INCHI: 1S/C13H8N2O2/c16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10/h1-7H,(H,16,17)
• Isomeric SMILES: C1=CC2=C(C3=C(C=C2)C=CC(=N3)C(=O)O)N=C1
• Alternate CAS: 1891-17-4
• PubChem CID: 99561
• NSC Number: 242683
• MeSH Entry Terms: 1,10-phenanthroline-2-carboxylic acid;2-carboxy-1,10-phenanthroline

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Phenanthrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Phenanthrolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrolines
• Alternative Parents: Quinoline carboxylic acids Pyridinecarboxylic acids Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,10-phenanthroline - Quinoline-2-carboxylic acid - Quinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzenoid - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 224.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 224.059 Da
• Monoisotopic Mass: 224.059 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 308.000
• 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