1,3-diethyl 2-[1,3-dioxo-2,3-dihydro(2-15N)-1H-isoindol-2-yl](2-13C)propanedioate

• ChemBase ID: 135517
• Molecular Formular: C15H15NO6
• Molecular Mass: 307.26876374
• Monoisotopic Mass: 307.09032694
• SMILES: CCOC(=O)[13CH](C(=O)OCC)[15N]1C(=O)c2ccccc2C1=O
• Canonical SMILES: CCOC(=O)[13CH]([15N]1C(=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+1,16+1
• InChIKey: SZNGBHWKVWEBKW-YLIPXWKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[1,3-dioxo-2,3-dihydro(2-^1^5N)-1H-isoindol-2-yl](2-^1^3C)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[1,3-dioxo(2-^1^5N)isoindol-2-yl](2-^1^3C)propanedioate
• Synonyms: Ethyl phthalimidomalonate-2-13C, 15N; 2-邻苯二甲酰亚胺基丙二酸二乙酯-2-13C,15N

Database IDs

• CAS Number: 92096-47-4
• MDL Number: MFCD09842696
• PubChem SID: 162229791
• PubChem CID: 71309288

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: 68 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 307.24 by atom % calculation
• Empirical Formula (Hill Notation): 13CC14H1515NO6

DETAILS

Sigma Aldrich - 673684

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.