(R)-2-(1,3-Dioxoisoindolin-2-yloxy)-3-phenylpropanoic acid - ≥95% , CAS No.310404-47-8

CAS: 310404-47-8 Cat. No.: R974646 PubChem CID: 10781313

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)O)ON2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: (2R)-2-(1,3-dioxoisoindol-2-yl)oxy-3-phenylpropanoic acid
• InChIKey: XCNSISBVCBBKDX-CQSZACIVSA-N
• INCHI: 1S/C17H13NO5/c19-15-12-8-4-5-9-13(12)16(20)18(15)23-14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22)/t14-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@H](C(=O)O)ON2C(=O)C3=CC=CC=C3C2=O
• PubChem CID: 10781313

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: Phenylpropanoic acids Isoindoles Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - 3-phenylpropanoic-acid - Isoindole - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - 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: 311.290 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 311.079 Da
• Monoisotopic Mass: 311.079 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 461.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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