Diethyl Phthalimidomalonate - ≥96%(N) , CAS No.5680-61-5

CAS: 5680-61-5 Cat. No.: D155876 Formula: C₁₅H₁₅NO₆ Molecular Weight: 305.29 Beilstein Registry Number: 303845 EC Number: 227-138-6

GRADE & PURITY ≥96%(N)

Synonyms

FT-0642098 | MLS000738280 | 1,3-diethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanedioate | Diethyl 2-(1,3-dioxoisoindolin-2-yl)malonate | NSC165971 | NSC-165971 | Phthalimidomalonic Acid Diethyl Ester | Diethyl 2-phthalimidomalonate | AKOS005426242

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0642098 | MLS000738280 | 1,3-diethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanedioate | Diethyl 2-(1,3-dioxoisoindolin-2-yl)malonate | NSC165971 | NSC-165971 | Phthalimidomalonic Acid Diethyl Ester | Diethyl 2-phthalimidomalonate | AKOS005426242

Specifications & Purity

≥96%(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(N)

Names and Identifiers

Pubchem Sid

488185770

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185770

Canonical Smiles

CCOC(=O)C(C(=O)OCC)N1C(=O)C2=CC=CC=C2C1=O

IUPAC Name

diethyl 2-(1,3-dioxoisoindol-2-yl)propanedioate

InChIKey

SZNGBHWKVWEBKW-UHFFFAOYSA-N

INCHI

1S/C15H15NO6/c1-3-21-14(19)11(15(20)22-4-2)16-12(17)9-7-5-6-8-10(9)13(16)18/h5-8,11H,3-4H2,1-2H3

Isomeric SMILES

CCOC(=O)C(C(=O)OCC)N1C(=O)C2=CC=CC=C2C1=O

WGK Germany

3

Molecular Weight

305.29

Beilstein

303845

Reaxy-Rn

303845

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=303845&ln=

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 Isoindoles Indoles N-substituted carboxylic acid imides Dicarboxylic acids and derivatives Benzenoids 1,3-dicarbonyl compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Indolyl carboxylic acid derivative - Phthalimide - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Dicarboxylic acid or derivatives - Carboxylic acid imide, n-substituted - 1,3-dicarbonyl compound - Benzenoid - Carboxylic acid imide - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - 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

• Sensitivity: Hygroscopic
• Melt Point(°C): 76 °C
• Molecular Weight: 305.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 305.09 Da
• Monoisotopic Mass: 305.09 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 446.000
• 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

Frequently Asked Questions

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5680-61-5, the molecular formula is C15H15NO6, and the molecular weight is 305.29 g/mol. InChIKey SZNGBHWKVWEBKW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

How should this product be stored?

Store at room temperature.