4-cyanophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate - ≥95% , CAS No.727980-91-8

CAS: 727980-91-8 Cat. No.: C959070 Molecular Weight: 320.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C(=O)OC1=CC=C(C=C1)C#N)N2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: (4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
• InChIKey: XDZNEGPHEKEUGT-UHFFFAOYSA-N
• INCHI: 1S/C18H12N2O4/c1-11(18(23)24-13-8-6-12(10-19)7-9-13)20-16(21)14-4-2-3-5-15(14)17(20)22/h2-9,11H,1H3
• Molecular Weight: 320.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Indolyl carboxylic acids and derivatives Phthalimides Alanine and derivatives Phenol esters Indoles Isoindoles Phenoxy compounds Benzonitriles N-substituted carboxylic acid imides Carboxylic acid esters Nitriles Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Indolyl carboxylic acid derivative - Phthalimide - Alanine or derivatives - Isoindolone - Phenol ester - Isoindole or derivatives - Isoindole - Isoindoline - Indole - Benzonitrile - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Cyanide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 320.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 320.08 Da
• Monoisotopic Mass: 320.08 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 561.000
• 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