2-(4-Hydroxycyclohexyl)isoindoline-1,3-dione - ≥97% , CAS No.104618-31-7

CAS: 104618-31-7 Cat. No.: I690515 Molecular Weight: 245.27 EC Number: 804-841-1 PubChem CID: 288726

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: C1CC(CCC1N2C(=O)C3=CC=CC=C3C2=O)O
• IUPAC Name: 2-(4-hydroxycyclohexyl)isoindole-1,3-dione
• InChIKey: YLHCMDNAKVPTIO-UHFFFAOYSA-N
• INCHI: 1S/C14H15NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9-10,16H,5-8H2
• Isomeric SMILES: C1CC(CCC1N2C(=O)C3=CC=CC=C3C2=O)O
• Alternate CAS: 99337-98-1
• PubChem CID: 288726
• NSC Number: 150048
• Molecular Weight: 245.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Cyclohexanols N-substituted carboxylic acid imides Benzenoids Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Cyclohexanol - Benzenoid - Carboxylic acid imide, n-substituted - Cyclic alcohol - Carboxylic acid imide - Secondary alcohol - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 245.270 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 245.105 Da
• Monoisotopic Mass: 245.105 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 336.000
• 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