3-Oxoisoindoline-5-carboxylic acid - ≥97% , CAS No.23386-41-6

CAS: 23386-41-6 Cat. No.: O680591 Molecular Weight: 177.16 EC Number: 856-512-7

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2=C(C=C(C=C2)C(=O)O)C(=O)N1
• IUPAC Name: 3-oxo-1,2-dihydroisoindole-5-carboxylic acid
• InChIKey: VJAXCBJUBWJIRY-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO3/c11-8-7-3-5(9(12)13)1-2-6(7)4-10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• Isomeric SMILES: C1C2=C(C=C(C=C2)C(=O)O)C(=O)N1
• Molecular Weight: 177.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Benzenoids Secondary carboxylic acid amides Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 177.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.043 Da
• Monoisotopic Mass: 177.043 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 251.000
• 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