2,3-dihydro(2-15N)-1H-isoindole-1,3-dione

• ChemBase ID: 136122
• Molecular Formular: C8H5NO2
• Molecular Mass: 148.1242089
• Monoisotopic Mass: 148.0290633
• SMILES: c1ccc2c(c1)C(=O)[15NH]C2=O
• Canonical SMILES: O=C1[15NH]C(=O)c2c1cccc2
• InChI: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/i9+1
• InChIKey: XKJCHHZQLQNZHY-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro(2-^1^5N)-1H-isoindole-1,3-dione
• IUPAC Traditional name: (2-^1^5N)-2H-isoindole-1,3-dione
• Synonyms: 1,3-Dihydro-1,3-dioxoisoindole-15N; Phthalimide-15N; 酞酰亚胺-15N; 邻苯二甲酰亚胺-15N

Database IDs

• MDL Number: MFCD08702867
• PubChem SID: 162230393
• PubChem CID: 11126985

CALCULATED PROPERTIES

• Acid pKa: 8.402129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69284976
• LogD (pH = 7.4): 0.6526804
• Log P: 0.69342303
• Molar Refractivity: 39.3148 cm^3
• Polarizability: 14.162762 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-235 °C(lit.)
• Flash Point: 150 °C; 302 °F
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 148.12 by atom % calculation
• Empirical Formula (Hill Notation): C8H515NO2

DETAILS

Sigma Aldrich - 608890

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.