Ethyl phthalimidomalonate

C15H15NO6CAS 5680-61-5305.29 g/mol

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AmideEsterLactam

Properties

Molecular formula
C15H15NO6
Molar mass
305.29 g/mol
Exact mass
305.0899 Da
Melting point
71–72 °C
logP
0.78Crippen estimate
Polar surface area
90.0 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5680-61-5
SMILES
CCOC(=O)C(C(=O)OCC)N1C(=O)c2ccccc2C1=O
InChIKey
SZNGBHWKVWEBKW-UHFFFAOYSA-N
InChI
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

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Names and synonyms

7 names
  • Diethyl phthalimidomalonate
  • Propanedioic acid, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, 1,3-diethyl ester
  • 2-Isoindolinemalonic acid, 1,3-dioxo-, diethyl ester
  • Propanedioic acid, (1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, diethyl ester
  • Diethyl 2-phthalimidomalonate
  • NSC 12023
  • 1,3-Diethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanedioate

Reactions

Work with Ethyl phthalimidomalonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Carbethoxyphthalimide22509-74-656 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-853 % similar Diethyl phenylmalonate83-13-651 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-851 % similar Phthalimidoacetaldehyde diethyl acetal78902-09-751 % similar Diethyl 2-benzoylmalonate1087-97-449 % similar Ethyl α-chlorobenzeneacetate4773-33-549 % similar Isopropylphthalimide304-17-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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