1,3-diethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanedioate

• ChemBase ID: 52383
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: C(=O)(C(C(=O)OCC)N1C(=O)c2c(C1=O)cccc2)OCC
• Canonical SMILES: CCOC(=O)C(N1C(=O)c2c(C1=O)cccc2)C(=O)OCC
• 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
• InChIKey: SZNGBHWKVWEBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(1,3-dioxoisoindol-2-yl)propanedioate
• Synonyms: Diethyl 2-phthalimidomalonate; Diethyl phthalimidomalonate; 2-邻苯二甲酰亚胺基丙二酸二乙酯

Database IDs

• CAS Number: 5680-61-5
• EC Number: 227-138-6
• MDL Number: MFCD00065025
• Beilstein Number: 303845
• PubChem SID: 162057146; 24861318
• PubChem CID: 79760

CALCULATED PROPERTIES

• Acid pKa: 12.118778
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3948044
• LogD (pH = 7.4): 1.3947961
• Log P: 1.3948045
• Molar Refractivity: 75.3116 cm^3
• Polarizability: 28.69896 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76 °C(lit.); 75-77°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H15NO6

DETAILS

Sigma Aldrich - 347175

Packaging
25 g in glass bottle