6-Oxo-5,6-dihydrophenanthridine-2-carboxylic acid - ≥95% , CAS No.107917-50-0

CAS: 107917-50-0 Cat. No.: O1333502 Molecular Weight: 239.23

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=C(C=CC(=C3)C(=O)O)NC2=O
• IUPAC Name: 6-oxo-5H-phenanthridine-2-carboxylic acid
• InChIKey: UQJFJMGMOGWAFO-UHFFFAOYSA-N
• INCHI: 1S/C14H9NO3/c16-13-10-4-2-1-3-9(10)11-7-8(14(17)18)5-6-12(11)15-13/h1-7H,(H,15,16)(H,17,18)
• Molecular Weight: 239.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthridines and derivatives
• Alternative Parents: Quinoline carboxylic acids Isoquinolones and derivatives Hydroquinolones Hydroquinolines Pyridinones Benzenoids Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthridine - Quinoline-6-carboxylic acid - Dihydroquinolone - Isoquinolone - Dihydroquinoline - Isoquinoline - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
• 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: 239.230 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 239.058 Da
• Monoisotopic Mass: 239.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 368.000
• 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