Ethyl 4-(1,3-dioxoisoindolin-2-YL)-3-oxobutanoate

HCID 701239CAS 13855-80-6

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Basic information

Standard SMILES: CCOC(=O)CC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: CWDUXGINCDZFAQ-UHFFFAOYSA-N
Molecular formula: C14H13NO5
Average molar mass: 275.26 g/mol
Monoisotopic mass: 275.07937252

Names & identifiers

Preferred name: Ethyl 4-(1,3-dioxoisoindolin-2-YL)-3-oxobutanoate
IUPAC: ethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoate
English name: Ethyl 4-phthaliMidoacetoacetate
Molecular formula: C14H13NO5
Molecular weight: 275.26

Names & synonyms

13855-80-6ETHYL 4-(1,3-DIOXOISOINDOLIN-2-YL)-3-OXOBUTANOATEethyl 4-phthalimidoacetoacetateethyl 4-(1,3-dioxoisoindol-2-yl)-3-oxobutanoateethyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-oxobutanoateMFCD01926123Ethyl4-(1,3-dioxoisoindolin-2-yl)-3-oxobutanoate4-Phthalimidoacetoacetic Acid Ethyl EsterAR3029Oprea1_296193SCHEMBL1989875DTXSID90930145

Show more names

2H-Isoindole-2-butanoic acid, 1,3-dihydro-β,1,3-trioxo-, ethyl ester

CWDUXGINCDZFAQ-UHFFFAOYSA-NEthyl 1,3-dihydro-beta,1,3-trioxo-2H-isoindole-2-butanoateSTK6759612H-Isoindole-2-butanoic acid, 1,3-dihydro-beta,1,3-trioxo-, ethyl esterAKOS005594225phthalimidoacetoacetic acid ethyl esterSB64367AS-45508

Database identifiers

CAS: 13855-80-6
PubChem CID: 701239
DTXSID: DTXSID90930145

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 80.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 20
Formal charge: 0
Complexity: 421

Chemistry & industry

Applications · 1 item

Uses4-Phthalimidoacetoacetic Acid Ethyl Ester is an intermediate in the synthesis of 5-Aminolevulinic Acid-3-13C Hydrochloride which is a naturally occurring amino acid; precursor of tetrapyrroles in the biosynthesis of chlorophyll and heme. Antineoplastic (photosensitizer).