2-(1-Oxo-1,2-dihydroisoquinolin-2-yl)propanoic acid - ≥97% , CAS No.344461-41-2

CAS: 344461-41-2 Cat. No.: O953707 Molecular Weight: 217.220 EC Number: 856-774-2

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)N1C=CC2=CC=CC=C2C1=O
• IUPAC Name: 2-(1-oxoisoquinolin-2-yl)propanoic acid
• InChIKey: WVVUGOCPOVLEAI-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3/c1-8(12(15)16)13-7-6-9-4-2-3-5-10(9)11(13)14/h2-8H,1H3,(H,15,16)
• Molecular Weight: 217.220

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: Alpha amino acids and derivatives Pyridinones Benzenoids Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Alpha-amino acid or derivatives - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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: 217.220 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 217.074 Da
• Monoisotopic Mass: 217.074 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1