(1R,5S)-3-azabicyclo[3.2.0]heptane-2,4-dione

• ChemBase ID: 45025
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: N1C(=O)[C@H]2[C@@H](C1=O)CC2
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CC2
• InChI: InChI=1S/C6H7NO2/c8-5-3-1-2-4(3)6(9)7-5/h3-4H,1-2H2,(H,7,8,9)/t3-,4+
• InChIKey: WXTZWJOCJKKBJR-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-azabicyclo[3.2.0]heptane-2,4-dione
• IUPAC Traditional name: (1R,5S)-3-azabicyclo[3.2.0]heptane-2,4-dione
• Synonyms: 3-Azabicyclo[3.2.0]heptane-2,4-dione

Database IDs

• CAS Number: 1122-09-4
• MDL Number: MFCD12827834
• PubChem SID: 162049788
• PubChem CID: 12366633

CALCULATED PROPERTIES

• Acid pKa: 10.423996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37123004
• LogD (pH = 7.4): -0.37163097
• Log P: -0.3712249
• Molar Refractivity: 29.6282 cm^3
• Polarizability: 11.679389 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C; 134-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%