1,3-diethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(2-13C)propanedioate

• ChemBase ID: 138193
• Molecular Formular: C15H15NO6
• Molecular Mass: 306.27535484
• Monoisotopic Mass: 306.09329204
• SMILES: CCOC(=O)[13CH](C(=O)OCC)N1C(=O)c2ccccc2C1=O
• Canonical SMILES: CCOC(=O)[13CH](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/i11+1
• InChIKey: SZNGBHWKVWEBKW-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(2-^1^3C)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(1,3-dioxoisoindol-2-yl)(2-^1^3C)propanedioate
• Synonyms: Diethyl 2-phthalimidomalonate-2-13C; 2-邻苯二甲酰亚胺基丙二酸二乙酯-2-13C

Database IDs

• CAS Number: 92096-47-4
• MDL Number: MFCD00005894
• PubChem SID: 24858020; 162232451
• PubChem CID: 16211898

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: 74-76 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Isotopic Purity: 99 atom % 13C
• Empirical Formula (Hill Notation): 13C15H15NO6

DETAILS

Sigma Aldrich - 299170

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.