Ethyl 4-(2-(1,3-dioxoisoindolin-2-yl)ethoxy)-3-oxobutanoate - ≥85% , CAS No.88150-75-8

CAS: 88150-75-8 Cat. No.: E304825 Molecular Weight: 319.31

GRADE & PURITY ≥85%

Synonyms

Ethyl 4-[2-(1,3-Dioxo-2-isoindolinyl)ethoxy]-3-oxobutanoate | ethyl 4-[2-(phthalimido)ethoxy]acetoacetate | DS-3729 | RIGKLAOKQFKWNN-UHFFFAOYSA-N | SY271842 | Ethyl 4-(2-phthalimidoethoxy)acetoacetate | ethyl 4-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)e

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Ethyl 4-[2-(1, 3-Dioxo-2-isoindolinyl)ethoxy]-3-oxobutanoate | ethyl 4-[2-(phthalimido)ethoxy]acetoacetate | DS-3729 | RIGKLAOKQFKWNN-UHFFFAOYSA-N | SY271842 | Ethyl 4-(2-phthalimidoethoxy)acetoacetate | ethyl 4-[2-(1, 3-dioxo-1, 3-dihydro-2h-isoindol-2-yl)e

Specifications & Purity

≥85%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥85%

Names and Identifiers

• Pubchem Sid: 488196352
• Canonical Smiles: CCOC(=O)CC(=O)COCCN1C(=O)C2=CC=CC=C2C1=O
• IUPAC Name: ethyl 4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-oxobutanoate
• InChIKey: RIGKLAOKQFKWNN-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO6/c1-2-23-14(19)9-11(18)10-22-8-7-17-15(20)12-5-3-4-6-13(12)16(17)21/h3-6H,2,7-10H2,1H3
• Isomeric SMILES: CCOC(=O)CC(=O)COCCN1C(=O)C2=CC=CC=C2C1=O
• Molecular Weight: 319.31
• Reaxy-Rn: 4881462
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4881462&ln=

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 Fatty acid esters Beta-keto acids and derivatives N-substituted carboxylic acid imides Benzenoids 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Beta-keto acid - Fatty acid ester - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Monocarboxylic acid or derivatives - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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

• Solubility: Chloroform (Slightly), DMSO (Sparingly), Methanol (Sparingly)
• Molecular Weight: 319.310 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 319.106 Da
• Monoisotopic Mass: 319.106 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 465.000
• 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