(2R,6S)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione

• ChemBase ID: 65965
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N1C(=O)[C@@H]2[C@H](C1=O)C1CCC2CC1
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1C1CCC2CC1
• InChI: InChI=1S/C10H13NO2/c12-9-7-5-1-2-6(4-3-5)8(7)10(13)11-9/h5-8H,1-4H2,(H,11,12,13)/t5?,6?,7-,8+
• InChIKey: GZCMBOIXKWSTSJ-HYNHDVCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione; (2R,6S)-4-azatricyclo[5.2.2.0?,?]undecane-3,5-dione
• IUPAC Traditional name: (2R,6S)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione; (2R,6S)-4-azatricyclo[5.2.2.0?,?]undecane-3,5-dione
• Synonyms: cis-4-Azatricyclo[5.2.2.0^{2,6}]undecane-3,5- dione

Database IDs

• CAS Number: 85922-86-7
• MDL Number: MFCD22126132
• PubChem SID: 162031704
• PubChem CID: 15581987

CALCULATED PROPERTIES

• Acid pKa: 10.418333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62821954
• LogD (pH = 7.4): 0.62781334
• Log P: 0.62822473
• Molar Refractivity: 46.1252 cm^3
• Polarizability: 18.27364 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%