3-(7-Amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione - ≥95% , CAS No.191732-75-9

CAS: 191732-75-9 Cat. No.: A1017204 Molecular Weight: 259.260 EC Number: 873-794-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C(=CC=C3)N
• IUPAC Name: 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
• InChIKey: XKAYAFBLGLCWSY-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O3/c14-8-3-1-2-7-6-16(13(19)11(7)8)9-4-5-10(17)15-12(9)18/h1-3,9H,4-6,14H2,(H,15,17,18)
• Molecular Weight: 259.260

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: Alpha amino acids and derivatives Isoindoles Piperidinediones Delta lactams Benzenoids Vinylogous amides Tertiary carboxylic acid amides N-unsubstituted carboxylic acid imides Dicarboximides Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Isoindolone - Isoindole - Piperidinedione - Delta-lactam - Piperidinone - Piperidine - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Lactam - Carboxamide group - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - 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: 259.260 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 259.096 Da
• Monoisotopic Mass: 259.096 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 437.000
• 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