2-(4-Fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid - ≥97% , CAS No.339106-83-1

CAS: 339106-83-1 Cat. No.: F1033340 Molecular Weight: 283.26 PubChem CID: 3613859

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN(C2=O)C3=CC=C(C=C3)F)C(=O)O
• IUPAC Name: 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
• InChIKey: UXHTXBJIHXPIMJ-UHFFFAOYSA-N
• INCHI: 1S/C16H10FNO3/c17-10-5-7-11(8-6-10)18-9-14(16(20)21)12-3-1-2-4-13(12)15(18)19/h1-9H,(H,20,21)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN(C2=O)C3=CC=C(C=C3)F)C(=O)O
• PubChem CID: 3613859
• Molecular Weight: 283.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Pyridinecarboxylic acids Pyridinones Fluorobenzenes Aryl fluorides Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Pyridinone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 283.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 283.064 Da
• Monoisotopic Mass: 283.064 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 468.000
• 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